methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate

C15H22O3 — CID 102089276

IUPACmethyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate
SMILESCCC/C=C(\C(=O)OC)C(=O)C1=C(C)CCCC1
InChIInChI=1S/C15H22O3/c1-4-5-9-13(15(17)18-3)14(16)12-10-7-6-8-11(12)2/h9H,4-8,10H2,1-3H3/b13-9-
InChIKeyYWVJQUJCCYRFSH-LCYFTJDESA-N
MW250.34 g/mol
LogP3.35
Rot. Bonds5

About methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate

methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate (PubChem CID 102089276) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate
PubChem CID102089276
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate
SMILESCCC/C=C(\C(=O)OC)C(=O)C1=C(C)CCCC1
InChIInChI=1S/C15H22O3/c1-4-5-9-13(15(17)18-3)14(16)12-10-7-6-8-11(12)2/h9H,4-8,10H2,1-3H3/b13-9-
InChIKeyYWVJQUJCCYRFSH-LCYFTJDESA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)-3-trimethylsilylprop-2-enoate
CID 102042451
methyl (E)-2-acetylhex-2-enoate
CID 12838651
dimethyl 2-[(Z)-dec-6-enylidene]propanedioate
CID 101013837
methyl (E)-2-methylhex-2-enoate
CID 5364816
methyl (Z)-2-chlorohex-2-enoate
CID 12547214
ethyl 2-carbamoylhex-2-enoate
CID 90691154
methyl [(3Z,5E)-nona-3,5-dien-5-yl] carbonate
CID 143778595
bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate
CID 101305814
methyl (Z)-2-formamidohex-2-enoate
CID 11571868
bis[(E)-hex-1-enyl] cyclohexene-1,2-dicarboxylate
CID 101305786
(Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid
CID 14116063
methyl 2-prop-2-enylhex-2-enoate
CID 174771854

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate?
The IUPAC name of methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate (CID 102089276) is methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate.
What is the SMILES notation for methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate?
The canonical SMILES for methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate is CCC/C=C(\C(=O)OC)C(=O)C1=C(C)CCCC1.
What is the InChIKey of methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate?
The InChIKey is YWVJQUJCCYRFSH-LCYFTJDESA-N. The full InChI is InChI=1S/C15H22O3/c1-4-5-9-13(15(17)18-3)14(16)12-10-7-6-8-11(12)2/h9H,4-8,10H2,1-3H3/b13-9-.
What are the key properties of methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate?
methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate is sourced from PubChem (CID 102089276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).