methyl 2-(cyclohexanecarbonyl)hex-5-enoate

C14H22O3 — CID 24808719

IUPACmethyl 2-(cyclohexanecarbonyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC)C(=O)C1CCCCC1
InChIInChI=1S/C14H22O3/c1-3-4-10-12(14(16)17-2)13(15)11-8-6-5-7-9-11/h3,11-12H,1,4-10H2,2H3
InChIKeyBPUMMRCZVYNGPC-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds6

About methyl 2-(cyclohexanecarbonyl)hex-5-enoate

methyl 2-(cyclohexanecarbonyl)hex-5-enoate (PubChem CID 24808719) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 2-(cyclohexanecarbonyl)hex-5-enoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexanecarbonyl)hex-5-enoate
PubChem CID24808719
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 2-(cyclohexanecarbonyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC)C(=O)C1CCCCC1
InChIInChI=1S/C14H22O3/c1-3-4-10-12(14(16)17-2)13(15)11-8-6-5-7-9-11/h3,11-12H,1,4-10H2,2H3
InChIKeyBPUMMRCZVYNGPC-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Methyl 1-allylcyclohexanecarboxylate
CID 10932067
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 1-(3-ethoxy-1-methyl-2-propenyl)-2-oxocyclohexanecarboxylate
CID 5466980
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
(3S,4S)-3-non-8-enyl-4-propyl-oxetan-2-one
CID 86576803
Methyl 5-methylidene-2-oxocyclohexane-1-carboxylate
CID 10866728
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
Dimethyl 2-(2-methylenecyclohexyl)malonate
CID 13095670
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
Methyl 4-methyl-3-oxohept-6-enoate
CID 14289171
2-Ethoxycarbonyl-9-cycloheptadecenone
CID 22820554

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexanecarbonyl)hex-5-enoate?
The IUPAC name of methyl 2-(cyclohexanecarbonyl)hex-5-enoate (CID 24808719) is methyl 2-(cyclohexanecarbonyl)hex-5-enoate.
What is the SMILES notation for methyl 2-(cyclohexanecarbonyl)hex-5-enoate?
The canonical SMILES for methyl 2-(cyclohexanecarbonyl)hex-5-enoate is C=CCCC(C(=O)OC)C(=O)C1CCCCC1.
What is the InChIKey of methyl 2-(cyclohexanecarbonyl)hex-5-enoate?
The InChIKey is BPUMMRCZVYNGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-4-10-12(14(16)17-2)13(15)11-8-6-5-7-9-11/h3,11-12H,1,4-10H2,2H3.
What are the key properties of methyl 2-(cyclohexanecarbonyl)hex-5-enoate?
methyl 2-(cyclohexanecarbonyl)hex-5-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexanecarbonyl)hex-5-enoate is sourced from PubChem (CID 24808719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).