[(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate

C13H20O3 — CID 10823025

IUPAC[(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@@H]1CC[C@H](C)C=CC1=O
InChIInChI=1S/C13H20O3/c1-9-4-6-12(13(15)7-5-9)10(2)8-16-11(3)14/h5,7,9-10,12H,4,6,8H2,1-3H3/t9-,10+,12-/m0/s1
InChIKeyKEKMYKKTXMFFCR-UMNHJUIQSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds3

About [(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate

[(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate (PubChem CID 10823025) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate
PubChem CID10823025
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name[(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@@H]1CC[C@H](C)C=CC1=O
InChIInChI=1S/C13H20O3/c1-9-4-6-12(13(15)7-5-9)10(2)8-16-11(3)14/h5,7,9-10,12H,4,6,8H2,1-3H3/t9-,10+,12-/m0/s1
InChIKeyKEKMYKKTXMFFCR-UMNHJUIQSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate with MolForge

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Related Compounds

2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 538920
11beta,13-Dihydroxanthatin (10)
CID 122182542
(3S,3aR,7S,8aS)-3,7-dimethyl-6-[(E)-3-oxobut-1-enyl]-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 11379652
(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione
CID 122182499
Methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
CID 14192511
ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70684113
propyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70684114
methyl 8-[(1R,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 14037068
11alpha,13-Dibydra-8-epi-xanfbut
CID 72824308
Methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate
CID 73080730
Aspereusin E
CID 139590896
methyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 162932845

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate (CID 10823025) is [(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate is CC(=O)OC[C@@H](C)[C@@H]1CC[C@H](C)C=CC1=O.
What is the InChIKey of [(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate?
The InChIKey is KEKMYKKTXMFFCR-UMNHJUIQSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-4-6-12(13(15)7-5-9)10(2)8-16-11(3)14/h5,7,9-10,12H,4,6,8H2,1-3H3/t9-,10+,12-/m0/s1.
What are the key properties of [(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate?
[(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S,5S)-5-methyl-2-oxocyclohept-3-en-1-yl]propyl] acetate is sourced from PubChem (CID 10823025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).