(4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one

C22H34O3 — CID 135072249

About (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one

(4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one (PubChem CID 135072249) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one.

Molecular Properties

• Compound Name: (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one
• PubChem CID: 135072249
• Molecular Formula: C22H34O3
• Molecular Weight: 346.51 g/mol
• Exact Mass: 346.25
• IUPAC Name: (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one
• SMILES: C=CCC(C)(C)[C@]1(CCCC)OC(=O)O[C@@H]1C1=CCCCC1(C)C=C
• InChI: InChI=1S/C22H34O3/c1-7-10-16-22(20(4,5)14-8-2)18(24-19(23)25-22)17-13-11-12-15-21(17,6)9-3/h8-9,13,18H,2-3,7,10-12,14-16H2,1,4-6H3/t18-,21?,22-/m1/s1
• InChIKey: MKWDADRVJMYRPV-MCGPBEARSA-N
• XLogP: 6.36
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one?

The IUPAC name of (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one (CID 135072249) is (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one.

What is the SMILES notation for (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one?

The canonical SMILES for (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one is C=CCC(C)(C)[C@]1(CCCC)OC(=O)O[C@@H]1C1=CCCCC1(C)C=C.

What is the InChIKey of (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one?

The InChIKey is MKWDADRVJMYRPV-MCGPBEARSA-N. The full InChI is InChI=1S/C22H34O3/c1-7-10-16-22(20(4,5)14-8-2)18(24-19(23)25-22)17-13-11-12-15-21(17,6)9-3/h8-9,13,18H,2-3,7,10-12,14-16H2,1,4-6H3/t18-,21?,22-/m1/s1.

What are the key properties of (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one?

(4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one has a molecular weight of 346.51 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one is sourced from PubChem (CID 135072249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).