16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol

C29H54O2 — CID 59271515

IUPAC16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol
SMILESCCCCCC(C)(O)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)=C1OCC
InChIInChI=1S/C29H54O2/c1-8-10-11-21-29(7,30)22-13-16-23(3)14-12-15-24(4)17-19-27-20-18-25(5)26(6)28(27)31-9-2/h20,23-25,30H,8-19,21-22H2,1-7H3
InChIKeyXAQXPKXBRINMDB-UHFFFAOYSA-N
MW434.75 g/mol
LogP8.99
Rot. Bonds17

About 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol

16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol (PubChem CID 59271515) has the molecular formula C29H54O2 and a molecular weight of 434.75 g/mol. Its IUPAC name is 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol.

Molecular Properties

Compound Name16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol
PubChem CID59271515
Molecular FormulaC29H54O2
Molecular Weight434.75 g/mol
Exact Mass434.41
IUPAC Name16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol
SMILESCCCCCC(C)(O)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)=C1OCC
InChIInChI=1S/C29H54O2/c1-8-10-11-21-29(7,30)22-13-16-23(3)14-12-15-24(4)17-19-27-20-18-25(5)26(6)28(27)31-9-2/h20,23-25,30H,8-19,21-22H2,1-7H3
InChIKeyXAQXPKXBRINMDB-UHFFFAOYSA-N
XLogP8.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol?
The IUPAC name of 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol (CID 59271515) is 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol.
What is the SMILES notation for 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol?
The canonical SMILES for 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol is CCCCCC(C)(O)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)=C1OCC.
What is the InChIKey of 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol?
The InChIKey is XAQXPKXBRINMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O2/c1-8-10-11-21-29(7,30)22-13-16-23(3)14-12-15-24(4)17-19-27-20-18-25(5)26(6)28(27)31-9-2/h20,23-25,30H,8-19,21-22H2,1-7H3.
What are the key properties of 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol?
16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol has a molecular weight of 434.75 g/mol, XLogP of 8.99, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol is sourced from PubChem (CID 59271515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).