2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal

C30H50O4 — CID 162910304

About 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal

2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal (PubChem CID 162910304) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal.

Molecular Properties

• Compound Name: 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal
• PubChem CID: 162910304
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal
• SMILES: CC(C)=CCCC1(C)OC1CCC(C)=CCCC1(C)C(CCCO)C(=C(C)C=O)CCC1(C)O
• InChI: InChI=1S/C30H50O4/c1-22(2)11-8-18-29(6)27(34-29)15-14-23(3)12-9-17-28(5)26(13-10-20-31)25(24(4)21-32)16-19-30(28,7)33/h11-12,21,26-27,31,33H,8-10,13-20H2,1-7H3
• InChIKey: LHIOARNVSADKCD-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 70.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal?

The IUPAC name of 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal (CID 162910304) is 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal.

What is the SMILES notation for 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal?

The canonical SMILES for 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal is CC(C)=CCCC1(C)OC1CCC(C)=CCCC1(C)C(CCCO)C(=C(C)C=O)CCC1(C)O.

What is the InChIKey of 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal?

The InChIKey is LHIOARNVSADKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-22(2)11-8-18-29(6)27(34-29)15-14-23(3)12-9-17-28(5)26(13-10-20-31)25(24(4)21-32)16-19-30(28,7)33/h11-12,21,26-27,31,33H,8-10,13-20H2,1-7H3.

What are the key properties of 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal?

2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal has a molecular weight of 474.73 g/mol, XLogP of 6.85, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal is sourced from PubChem (CID 162910304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).