methyl 4-heptanoylcyclohex-3-ene-1-carboxylate

C15H24O3 — CID 11777007

IUPACmethyl 4-heptanoylcyclohex-3-ene-1-carboxylate
SMILESCCCCCCC(=O)C1=CCC(C(=O)OC)CC1
InChIInChI=1S/C15H24O3/c1-3-4-5-6-7-14(16)12-8-10-13(11-9-12)15(17)18-2/h8,13H,3-7,9-11H2,1-2H3
InChIKeyWXTLADOINLYMAW-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.43
Rot. Bonds7

About methyl 4-heptanoylcyclohex-3-ene-1-carboxylate

methyl 4-heptanoylcyclohex-3-ene-1-carboxylate (PubChem CID 11777007) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl 4-heptanoylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-heptanoylcyclohex-3-ene-1-carboxylate
PubChem CID11777007
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl 4-heptanoylcyclohex-3-ene-1-carboxylate
SMILESCCCCCCC(=O)C1=CCC(C(=O)OC)CC1
InChIInChI=1S/C15H24O3/c1-3-4-5-6-7-14(16)12-8-10-13(11-9-12)15(17)18-2/h8,13H,3-7,9-11H2,1-2H3
InChIKeyWXTLADOINLYMAW-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 538920
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
Sedanonic acid
CID 12367058
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Methyl 2-[2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145980522
Methyl 2-[2-(3-methylbutylidene)-3-oxocyclopentyl]acetate
CID 145991782
Methyl 2-[2-(2-ethylhexylidene)-3-oxocyclopentyl]acetate
CID 145994094

Frequently Asked Questions

What is the IUPAC name of methyl 4-heptanoylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-heptanoylcyclohex-3-ene-1-carboxylate (CID 11777007) is methyl 4-heptanoylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-heptanoylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-heptanoylcyclohex-3-ene-1-carboxylate is CCCCCCC(=O)C1=CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-heptanoylcyclohex-3-ene-1-carboxylate?
The InChIKey is WXTLADOINLYMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-4-5-6-7-14(16)12-8-10-13(11-9-12)15(17)18-2/h8,13H,3-7,9-11H2,1-2H3.
What are the key properties of methyl 4-heptanoylcyclohex-3-ene-1-carboxylate?
methyl 4-heptanoylcyclohex-3-ene-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-heptanoylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11777007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).