methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate

C15H24O3 — CID 14509574

IUPACmethyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate
SMILESCOC(=O)CCCCCC1(CC=O)C=CCCC1
InChIInChI=1S/C15H24O3/c1-18-14(17)8-4-2-5-9-15(12-13-16)10-6-3-7-11-15/h6,10,13H,2-5,7-9,11-12H2,1H3
InChIKeyDGJRYKQYHCOAQD-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.43
Rot. Bonds8

About methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate

methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate (PubChem CID 14509574) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate
PubChem CID14509574
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate
SMILESCOC(=O)CCCCCC1(CC=O)C=CCCC1
InChIInChI=1S/C15H24O3/c1-18-14(17)8-4-2-5-9-15(12-13-16)10-6-3-7-11-15/h6,10,13H,2-5,7-9,11-12H2,1H3
InChIKeyDGJRYKQYHCOAQD-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Butyloctyl Oleate
CID 71587487
Oxacyclopentadec-10-en-2-one, 13-methyl-
CID 56842685
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
Methyl (E)-14-methylhexadec-8-enoate
CID 6436648
Methyl (Z)-14-methylhexadec-8-enoate
CID 20838712
2-Butyloctyl octadec-9-enoate
CID 53427344
13-Methyl-1-oxacyclopentadec-10-en-2-one
CID 54131551
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
3,5,5-Trimethylhexyl oleate
CID 6433027
Retinal palmitate
CID 131740924

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate?
The IUPAC name of methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate (CID 14509574) is methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate.
What is the SMILES notation for methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate?
The canonical SMILES for methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate is COC(=O)CCCCCC1(CC=O)C=CCCC1.
What is the InChIKey of methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate?
The InChIKey is DGJRYKQYHCOAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-18-14(17)8-4-2-5-9-15(12-13-16)10-6-3-7-11-15/h6,10,13H,2-5,7-9,11-12H2,1H3.
What are the key properties of methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate?
methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate has a molecular weight of 252.35 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(2-oxoethyl)cyclohex-2-en-1-yl]hexanoate is sourced from PubChem (CID 14509574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).