methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate

C25H44O3 — CID 175415084

IUPACmethyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCC1=C(C)C(=O)C(C)(C)CC1
InChIInChI=1S/C25H44O3/c1-21-22(19-20-25(2,3)24(21)27)17-15-13-11-9-7-5-6-8-10-12-14-16-18-23(26)28-4/h5-20H2,1-4H3
InChIKeyYLOBZZAQYCZKAZ-UHFFFAOYSA-N
MW392.62 g/mol
LogP7.33
Rot. Bonds15

About methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate

methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate (PubChem CID 175415084) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate.

Molecular Properties

Compound Namemethyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate
PubChem CID175415084
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Namemethyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCC1=C(C)C(=O)C(C)(C)CC1
InChIInChI=1S/C25H44O3/c1-21-22(19-20-25(2,3)24(21)27)17-15-13-11-9-7-5-6-8-10-12-14-16-18-23(26)28-4/h5-20H2,1-4H3
InChIKeyYLOBZZAQYCZKAZ-UHFFFAOYSA-N
XLogP7.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate
CID 2850485
2,4,4-Trimethyl-3-(15-hydroxypentadecyl)-2-cyclohexen-1-one
CID 9799188
Labd-7-en-15-oic acid, 6-oxo-, methyl ester
CID 630546
Stearoyldelicone
CID 15834292
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
methyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate
CID 162884824
methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate
CID 162884825
methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
CID 162907503
methyl (3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 163039848

Frequently Asked Questions

What is the IUPAC name of methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate?
The IUPAC name of methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate (CID 175415084) is methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate.
What is the SMILES notation for methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate?
The canonical SMILES for methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate is COC(=O)CCCCCCCCCCCCCCC1=C(C)C(=O)C(C)(C)CC1.
What is the InChIKey of methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate?
The InChIKey is YLOBZZAQYCZKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-21-22(19-20-25(2,3)24(21)27)17-15-13-11-9-7-5-6-8-10-12-14-16-18-23(26)28-4/h5-20H2,1-4H3.
What are the key properties of methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate?
methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate has a molecular weight of 392.62 g/mol, XLogP of 7.33, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate is sourced from PubChem (CID 175415084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).