2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal

C30H50O4 — CID 75069326

IUPAC2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal
SMILESCC(C)=CCCC(C)=CCC(O)C(C)=CCCC1(C)C(CCCO)C(=C(C)C=O)CCC1(C)O
InChIInChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3
InChIKeyKVTCHSWVSFQOTP-UHFFFAOYSA-N
MW474.73 g/mol
LogP6.61
Rot. Bonds13

About 2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal

2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal (PubChem CID 75069326) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal.

Molecular Properties

Compound Name2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal
PubChem CID75069326
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal
SMILESCC(C)=CCCC(C)=CCC(O)C(C)=CCCC1(C)C(CCCO)C(=C(C)C=O)CCC1(C)O
InChIInChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3
InChIKeyKVTCHSWVSFQOTP-UHFFFAOYSA-N
XLogP6.61
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal?
The IUPAC name of 2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal (CID 75069326) is 2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal.
What is the SMILES notation for 2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal?
The canonical SMILES for 2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal is CC(C)=CCCC(C)=CCC(O)C(C)=CCCC1(C)C(CCCO)C(=C(C)C=O)CCC1(C)O.
What is the InChIKey of 2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal?
The InChIKey is KVTCHSWVSFQOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3.
What are the key properties of 2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal?
2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal has a molecular weight of 474.73 g/mol, XLogP of 6.61, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal is sourced from PubChem (CID 75069326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).