(2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal

C31H52O3 — CID 5477835

IUPAC(2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal
SMILESCC1=CCC(C)C(C)(C)C1CC/C(C)=C/CCC1(C)C(CCCO)/C(=C(\C)C=O)CCC1(C)O
InChIInChI=1S/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3/b22-11+,26-24+
InChIKeyGJYZRMAFYKGFKM-FLUGPJFHSA-N
MW472.75 g/mol
LogP7.58
Rot. Bonds10

About (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal

(2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal (PubChem CID 5477835) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal.

Molecular Properties

Compound Name(2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal
PubChem CID5477835
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name(2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal
SMILESCC1=CCC(C)C(C)(C)C1CC/C(C)=C/CCC1(C)C(CCCO)/C(=C(\C)C=O)CCC1(C)O
InChIInChI=1S/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3/b22-11+,26-24+
InChIKeyGJYZRMAFYKGFKM-FLUGPJFHSA-N
XLogP7.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal?
The IUPAC name of (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal (CID 5477835) is (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal.
What is the SMILES notation for (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal?
The canonical SMILES for (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal is CC1=CCC(C)C(C)(C)C1CC/C(C)=C/CCC1(C)C(CCCO)/C(=C(\C)C=O)CCC1(C)O.
What is the InChIKey of (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal?
The InChIKey is GJYZRMAFYKGFKM-FLUGPJFHSA-N. The full InChI is InChI=1S/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3/b22-11+,26-24+.
What are the key properties of (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal?
(2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal has a molecular weight of 472.75 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal is sourced from PubChem (CID 5477835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).