1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane

C31H63NO3 — CID 156647060

About 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane

1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane (PubChem CID 156647060) has the molecular formula C31H63NO3 and a molecular weight of 497.85 g/mol. Its IUPAC name is 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane.

Molecular Properties

• Compound Name: 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane
• PubChem CID: 156647060
• Molecular Formula: C31H63NO3
• Molecular Weight: 497.85 g/mol
• Exact Mass: 497.48
• IUPAC Name: 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane
• SMILES: C=CCC1=CC(C)C(C)C(=C)C1.CC.CC.CNCC1CCC(C)(C)CO1.COCCC(C)OC
• InChI: InChI=1S/C12H18.C9H19NO.C6H14O2.2C2H6/c1-5-6-12-7-9(2)11(4)10(3)8-12;1-9(2)5-4-8(6-10-3)11-7-9;1-6(8-3)4-5-7-2;2*1-2/h5,8,10-11H,1-2,6-7H2,3-4H3;8,10H,4-7H2,1-3H3;6H,4-5H2,1-3H3;2*1-2H3
• InChIKey: WKCHPNQYCLGULJ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.85
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane?

The IUPAC name of 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane (CID 156647060) is 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane.

What is the SMILES notation for 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane?

The canonical SMILES for 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane is C=CCC1=CC(C)C(C)C(=C)C1.CC.CC.CNCC1CCC(C)(C)CO1.COCCC(C)OC.

What is the InChIKey of 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane?

The InChIKey is WKCHPNQYCLGULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C9H19NO.C6H14O2.2C2H6/c1-5-6-12-7-9(2)11(4)10(3)8-12;1-9(2)5-4-8(6-10-3)11-7-9;1-6(8-3)4-5-7-2;2*1-2/h5,8,10-11H,1-2,6-7H2,3-4H3;8,10H,4-7H2,1-3H3;6H,4-5H2,1-3H3;2*1-2H3.

What are the key properties of 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane?

1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane has a molecular weight of 497.85 g/mol, XLogP of 8.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane is sourced from PubChem (CID 156647060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).