2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate

C15H26O2 — CID 91753258

IUPAC2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate
SMILESCC1=CCC(C(C)COC(=O)CC(C)C)CC1
InChIInChI=1S/C15H26O2/c1-11(2)9-15(16)17-10-13(4)14-7-5-12(3)6-8-14/h5,11,13-14H,6-10H2,1-4H3
InChIKeyVJJQDACGAQKNSG-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds5

About 2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate

2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate (PubChem CID 91753258) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate
PubChem CID91753258
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate
SMILESCC1=CCC(C(C)COC(=O)CC(C)C)CC1
InChIInChI=1S/C15H26O2/c1-11(2)9-15(16)17-10-13(4)14-7-5-12(3)6-8-14/h5,11,13-14H,6-10H2,1-4H3
InChIKeyVJJQDACGAQKNSG-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate (CID 91753258) is 2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate is CC1=CCC(C(C)COC(=O)CC(C)C)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate?
The InChIKey is VJJQDACGAQKNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(2)9-15(16)17-10-13(4)14-7-5-12(3)6-8-14/h5,11,13-14H,6-10H2,1-4H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate?
2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propyl 3-methylbutanoate is sourced from PubChem (CID 91753258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).