methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate

C11H18O2 — CID 10397445

IUPACmethyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)C1CCC(C(=O)OC)CC1
InChIInChI=1S/C11H18O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h9-10H,1,4-7H2,2-3H3
InChIKeyBPHNIGJZJBBHCU-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds2

About methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate

methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate (PubChem CID 10397445) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate
PubChem CID10397445
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)C1CCC(C(=O)OC)CC1
InChIInChI=1S/C11H18O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h9-10H,1,4-7H2,2-3H3
InChIKeyBPHNIGJZJBBHCU-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
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 4-prop-1-en-2-ylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate (CID 10397445) is methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate is C=C(C)C1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate?
The InChIKey is BPHNIGJZJBBHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h9-10H,1,4-7H2,2-3H3.
What are the key properties of methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate?
methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-prop-1-en-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 10397445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).