ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone

C39H60O3 — CID 143054800

About ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone

ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone (PubChem CID 143054800) has the molecular formula C39H60O3 and a molecular weight of 576.91 g/mol. Its IUPAC name is ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone.

Molecular Properties

• Compound Name: ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone
• PubChem CID: 143054800
• Molecular Formula: C39H60O3
• Molecular Weight: 576.91 g/mol
• Exact Mass: 576.45
• IUPAC Name: ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone
• SMILES: CC.CC/C=C(/O)CC.CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc2c(c1)C(C)=C(C(C)=O)C2
• InChI: InChI=1S/C31H42O2.C6H12O.C2H6/c1-9-31(10-2,26-15-12-24-18-27(22(5)32)21(4)28(24)19-26)25-14-11-23(20(3)17-25)13-16-29(33)30(6,7)8;1-3-5-6(7)4-2;1-2/h11-12,14-15,17,19,29,33H,9-10,13,16,18H2,1-8H3;5,7H,3-4H2,1-2H3;1-2H3/b;6-5+
• InChIKey: BVQHZDCKPBLKJV-AUNBPGBOSA-N
• XLogP: 10.63
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.91
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone?

The IUPAC name of ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone (CID 143054800) is ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone.

What is the SMILES notation for ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone?

The canonical SMILES for ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone is CC.CC/C=C(/O)CC.CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc2c(c1)C(C)=C(C(C)=O)C2.

What is the InChIKey of ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone?

The InChIKey is BVQHZDCKPBLKJV-AUNBPGBOSA-N. The full InChI is InChI=1S/C31H42O2.C6H12O.C2H6/c1-9-31(10-2,26-15-12-24-18-27(22(5)32)21(4)28(24)19-26)25-14-11-23(20(3)17-25)13-16-29(33)30(6,7)8;1-3-5-6(7)4-2;1-2/h11-12,14-15,17,19,29,33H,9-10,13,16,18H2,1-8H3;5,7H,3-4H2,1-2H3;1-2H3/b;6-5+;.

What are the key properties of ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone?

ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone has a molecular weight of 576.91 g/mol, XLogP of 10.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(E)-hex-3-en-3-ol;1-[5-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-3-methyl-1H-inden-2-yl]ethanone is sourced from PubChem (CID 143054800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).