1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate

C26H48O2 — CID 139881518

IUPAC1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate
SMILESCCCCCCCCCCCCCC(CC1=C(C)CCCC1(C)C)OC(C)=O
InChIInChI=1S/C26H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-19-24(28-23(3)27)21-25-22(2)18-17-20-26(25,4)5/h24H,6-21H2,1-5H3
InChIKeyHCUBVPAFURUEND-UHFFFAOYSA-N
MW392.67 g/mol
LogP8.54
Rot. Bonds15

About 1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate

1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate (PubChem CID 139881518) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is 1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate.

Molecular Properties

Compound Name1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate
PubChem CID139881518
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate
SMILESCCCCCCCCCCCCCC(CC1=C(C)CCCC1(C)C)OC(C)=O
InChIInChI=1S/C26H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-19-24(28-23(3)27)21-25-22(2)18-17-20-26(25,4)5/h24H,6-21H2,1-5H3
InChIKeyHCUBVPAFURUEND-UHFFFAOYSA-N
XLogP8.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate?
The IUPAC name of 1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate (CID 139881518) is 1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate.
What is the SMILES notation for 1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate?
The canonical SMILES for 1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate is CCCCCCCCCCCCCC(CC1=C(C)CCCC1(C)C)OC(C)=O.
What is the InChIKey of 1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate?
The InChIKey is HCUBVPAFURUEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-19-24(28-23(3)27)21-25-22(2)18-17-20-26(25,4)5/h24H,6-21H2,1-5H3.
What are the key properties of 1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate?
1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate has a molecular weight of 392.67 g/mol, XLogP of 8.54, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,6-trimethylcyclohexen-1-yl)pentadecan-2-yl acetate is sourced from PubChem (CID 139881518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).