ITCMDBv1
IngredientID 2147

2-methyl-3-(3-methyl-but-2-enyl)-2-(4-methyl-pent-3-enyl)-oxetane

C15H26O

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2147
Core Entity Id
5575
Source Entity Count
1
Preferred Name
2-methyl-3-(3-methyl-but-2-enyl)-2-(4-methyl-pent-3-enyl)-oxetane
Name En
Pubchem Id
550119
Smiles Canonical
CC(=CCCC1(C(CO1)CC=C(C)C)C)C
Molecular Formula
C15H26O
Molecular Weight
222.3720
Inchikey
AWNPSYCZIWLZRX-UHFFFAOYSA-N
Inchi
InChI=1S/C15H26O/c1-12(2)7-6-10-15(5)14(11-16-15)9-8-13(3)4/h7-8,14H,6,9-11H2,1-5H3
Isomeric Smiles
CC(=CCCC1(C(CO1)CC=C(C)C)C)C
Cas Id
Ob Score
Mol Logp
4.4942
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.6230
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-Methyl-3-(3-methyl-but-2-enyl)-2-(4-methyl-pent-3-enyl)-oxetane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-3-(3-methyl-but-2-enyl)-2-(4-methyl-pent-3-enyl)-oxetane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-3-(3-methyl-but-2-enyl)-2-(4-methyl-pent-3-enyl)-oxetane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Methyl-3-(3-methyl-2-butenyl)-2-(4-methyl-3-pentenyl)oxetane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-3-(3-methyl-2-butenyl)-2-(4-methyl-3-pentenyl)oxetane #
Role
alias
Source
HERB_v2
Preferred
No
Name
AWNPSYCZIWLZRX-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
AWNPSYCZIWLZRX-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Methyl-3-(3-methyl-2-butenyl)-2-(4-methyl-3-pentenyl)oxetane #AWNPSYCZIWLZRX-UHFFFAOYSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005964
Npass
NPC81102
Tcmid
39263
Pub Chem
550119
Tcmbank
TCMBANKIN026594

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H26O/c1-12(2)7-6-10-15(5)14(11-16-15)9-8-13(3)4/h7-8,14H,6,9-11H2,1-5H3
Mol Wt
222.372
Smiles
CC(=CCCC1(C(CO1)CC=C(C)C)C)C
Mol Log P
4.494200000000004
In Ch Ikey
AWNPSYCZIWLZRX-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.623
Num Hacceptors
1
Isomeric Smiles
CC(=CCCC1(C(CO1)CC=C(C)C)C)C
Canonical Smiles
CC(=CCCC1(C(CO1)CC=C(C)C)C)C
Herb Alias Names
AWNPSYCZIWLZRX-UHFFFAOYSA-N2-Methyl-3-(3-methyl-2-butenyl)-2-(4-methyl-3-pentenyl)oxetane #
Molecular Weight
222.37 g/mol
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
5