methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate

C14H22O2 — CID 13227156

IUPACmethyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC=C(CCC=C(C)C)C1
InChIInChI=1S/C14H22O2/c1-11(2)6-4-7-12-8-5-9-13(10-12)14(15)16-3/h6,8,13H,4-5,7,9-10H2,1-3H3
InChIKeyNEKMOCFSCDKHLV-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds4

About methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate

methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate (PubChem CID 13227156) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
PubChem CID13227156
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC=C(CCC=C(C)C)C1
InChIInChI=1S/C14H22O2/c1-11(2)6-4-7-12-8-5-9-13(10-12)14(15)16-3/h6,8,13H,4-5,7,9-10H2,1-3H3
InChIKeyNEKMOCFSCDKHLV-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
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 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate (CID 13227156) is methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate is COC(=O)C1CCC=C(CCC=C(C)C)C1.
What is the InChIKey of methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is NEKMOCFSCDKHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(2)6-4-7-12-8-5-9-13(10-12)14(15)16-3/h6,8,13H,4-5,7,9-10H2,1-3H3.
What are the key properties of methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 13227156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).