15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate

C26H48O2 — CID 102509392

IUPAC15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCCCCC1=C(C)CCCC1(C)C
InChIInChI=1S/C26H48O2/c1-23-19-18-21-26(3,4)25(23)20-16-14-12-10-8-6-5-7-9-11-13-15-17-22-28-24(2)27/h5-22H2,1-4H3
InChIKeyKVEPHNKGSJZHSP-UHFFFAOYSA-N
MW392.67 g/mol
LogP8.54
Rot. Bonds16

About 15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate

15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate (PubChem CID 102509392) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is 15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate.

Molecular Properties

Compound Name15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
PubChem CID102509392
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCCCCC1=C(C)CCCC1(C)C
InChIInChI=1S/C26H48O2/c1-23-19-18-21-26(3,4)25(23)20-16-14-12-10-8-6-5-7-9-11-13-15-17-22-28-24(2)27/h5-22H2,1-4H3
InChIKeyKVEPHNKGSJZHSP-UHFFFAOYSA-N
XLogP8.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
CID 91120791
2-[2-[6-[9-(2,6,6-trimethylcyclohexen-1-yl)nonylamino]hexylamino]ethoxy]ethyl 2-oxoacetate
CID 141358512
[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
CID 71553169
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610
11-acetyloxyundecyl acetate
CID 87784419
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
(2,6,6-trimethylcyclohexen-1-yl)methanamine;hydrochloride
CID 155858654
N-methyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethanamine
CID 168884259
bis([(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate);[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] propanoate
CID 164980667
(4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid
CID 101238631
ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid
CID 158859866

Frequently Asked Questions

What is the IUPAC name of 15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate?
The IUPAC name of 15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate (CID 102509392) is 15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate.
What is the SMILES notation for 15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate?
The canonical SMILES for 15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate is CC(=O)OCCCCCCCCCCCCCCCC1=C(C)CCCC1(C)C.
What is the InChIKey of 15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate?
The InChIKey is KVEPHNKGSJZHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O2/c1-23-19-18-21-26(3,4)25(23)20-16-14-12-10-8-6-5-7-9-11-13-15-17-22-28-24(2)27/h5-22H2,1-4H3.
What are the key properties of 15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate?
15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate has a molecular weight of 392.67 g/mol, XLogP of 8.54, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate is sourced from PubChem (CID 102509392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).