2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol

C24H40O4 — CID 123160385

IUPAC2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1O
InChIInChI=1S/C24H40O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-22,25-26H,8-9,11,13,15H2,1-7H3
InChIKeyANFGKPRKWVQDAP-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.29
Rot. Bonds10

About 2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol

2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol (PubChem CID 123160385) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol
PubChem CID123160385
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1O
InChIInChI=1S/C24H40O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-22,25-26H,8-9,11,13,15H2,1-7H3
InChIKeyANFGKPRKWVQDAP-UHFFFAOYSA-N
XLogP5.29
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol (CID 123160385) is 2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol is COC1=C(OC)C(O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol?
The InChIKey is ANFGKPRKWVQDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-22,25-26H,8-9,11,13,15H2,1-7H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol?
2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol has a molecular weight of 392.58 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol is sourced from PubChem (CID 123160385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).