2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene

C16H28O2 — CID 156769565

IUPAC2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene
SMILESCOC(CCC1=CCC(CC(C)C)C=C1C)OC
InChIInChI=1S/C16H28O2/c1-12(2)10-14-6-7-15(13(3)11-14)8-9-16(17-4)18-5/h7,11-12,14,16H,6,8-10H2,1-5H3
InChIKeyKOCBMUMEWOAWOJ-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.32
Rot. Bonds7

About 2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene

2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene (PubChem CID 156769565) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene
PubChem CID156769565
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene
SMILESCOC(CCC1=CCC(CC(C)C)C=C1C)OC
InChIInChI=1S/C16H28O2/c1-12(2)10-14-6-7-15(13(3)11-14)8-9-16(17-4)18-5/h7,11-12,14,16H,6,8-10H2,1-5H3
InChIKeyKOCBMUMEWOAWOJ-UHFFFAOYSA-N
XLogP4.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene (CID 156769565) is 2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene is COC(CCC1=CCC(CC(C)C)C=C1C)OC.
What is the InChIKey of 2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene?
The InChIKey is KOCBMUMEWOAWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-12(2)10-14-6-7-15(13(3)11-14)8-9-16(17-4)18-5/h7,11-12,14,16H,6,8-10H2,1-5H3.
What are the key properties of 2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene?
2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene has a molecular weight of 252.40 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohexa-1,3-diene is sourced from PubChem (CID 156769565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).