1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol

C29H56O3 — CID 67468434

IUPAC1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol
SMILESCOC1CC(C)C(CCC(C)(O)CCC=C(C)CCCC(C)CCCC(C)C)CC1OC
InChIInChI=1S/C29H56O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-18-29(6,30)19-17-26-21-28(32-8)27(31-7)20-25(26)5/h16,22-23,25-28,30H,9-15,17-21H2,1-8H3
InChIKeyAFBWMMRUSLZNEW-UHFFFAOYSA-N
MW452.76 g/mol
LogP7.95
Rot. Bonds16

About 1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol

1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol (PubChem CID 67468434) has the molecular formula C29H56O3 and a molecular weight of 452.76 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol
PubChem CID67468434
Molecular FormulaC29H56O3
Molecular Weight452.76 g/mol
Exact Mass452.42
IUPAC Name1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol
SMILESCOC1CC(C)C(CCC(C)(O)CCC=C(C)CCCC(C)CCCC(C)C)CC1OC
InChIInChI=1S/C29H56O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-18-29(6,30)19-17-26-21-28(32-8)27(31-7)20-25(26)5/h16,22-23,25-28,30H,9-15,17-21H2,1-8H3
InChIKeyAFBWMMRUSLZNEW-UHFFFAOYSA-N
XLogP7.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.76
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol?
The IUPAC name of 1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol (CID 67468434) is 1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol is COC1CC(C)C(CCC(C)(O)CCC=C(C)CCCC(C)CCCC(C)C)CC1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol?
The InChIKey is AFBWMMRUSLZNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-18-29(6,30)19-17-26-21-28(32-8)27(31-7)20-25(26)5/h16,22-23,25-28,30H,9-15,17-21H2,1-8H3.
What are the key properties of 1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol?
1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol has a molecular weight of 452.76 g/mol, XLogP of 7.95, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylcyclohexyl)-3,7,11,15-tetramethylhexadec-6-en-3-ol is sourced from PubChem (CID 67468434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).