1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene

C16H30O2 — CID 146572116

IUPAC1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene
SMILESCOC(CCC1=C(C)CC(CC(C)C)CC1)OC
InChIInChI=1S/C16H30O2/c1-12(2)10-14-6-7-15(13(3)11-14)8-9-16(17-4)18-5/h12,14,16H,6-11H2,1-5H3
InChIKeyYSGYAYSDHQWKGP-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.55
Rot. Bonds7

About 1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene

1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene (PubChem CID 146572116) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene.

Molecular Properties

Compound Name1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene
PubChem CID146572116
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene
SMILESCOC(CCC1=C(C)CC(CC(C)C)CC1)OC
InChIInChI=1S/C16H30O2/c1-12(2)10-14-6-7-15(13(3)11-14)8-9-16(17-4)18-5/h12,14,16H,6-11H2,1-5H3
InChIKeyYSGYAYSDHQWKGP-UHFFFAOYSA-N
XLogP4.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene?
The IUPAC name of 1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene (CID 146572116) is 1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene.
What is the SMILES notation for 1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene?
The canonical SMILES for 1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene is COC(CCC1=C(C)CC(CC(C)C)CC1)OC.
What is the InChIKey of 1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene?
The InChIKey is YSGYAYSDHQWKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-12(2)10-14-6-7-15(13(3)11-14)8-9-16(17-4)18-5/h12,14,16H,6-11H2,1-5H3.
What are the key properties of 1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene?
1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene has a molecular weight of 254.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethoxypropyl)-2-methyl-4-(2-methylpropyl)cyclohexene is sourced from PubChem (CID 146572116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).