methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate

C14H24O2 — CID 85377687

IUPACmethyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate
SMILESCOC(=O)CCCC(C)C1CC=C(C)CC1
InChIInChI=1S/C14H24O2/c1-11-7-9-13(10-8-11)12(2)5-4-6-14(15)16-3/h7,12-13H,4-6,8-10H2,1-3H3
InChIKeyLFESHOPIPWXHRS-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds5

About methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate

methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate (PubChem CID 85377687) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate.

Molecular Properties

Compound Namemethyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate
PubChem CID85377687
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namemethyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate
SMILESCOC(=O)CCCC(C)C1CC=C(C)CC1
InChIInChI=1S/C14H24O2/c1-11-7-9-13(10-8-11)12(2)5-4-6-14(15)16-3/h7,12-13H,4-6,8-10H2,1-3H3
InChIKeyLFESHOPIPWXHRS-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
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 methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate?
The IUPAC name of methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate (CID 85377687) is methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate.
What is the SMILES notation for methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate?
The canonical SMILES for methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate is COC(=O)CCCC(C)C1CC=C(C)CC1.
What is the InChIKey of methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate?
The InChIKey is LFESHOPIPWXHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-11-7-9-13(10-8-11)12(2)5-4-6-14(15)16-3/h7,12-13H,4-6,8-10H2,1-3H3.
What are the key properties of methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate?
methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate is sourced from PubChem (CID 85377687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).