[(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate

C13H18O3 — CID 134899734

IUPAC[(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate
SMILESCCCCC(=O)[C@@H]1C=CC=C(OC(C)=O)C1
InChIInChI=1S/C13H18O3/c1-3-4-8-13(15)11-6-5-7-12(9-11)16-10(2)14/h5-7,11H,3-4,8-9H2,1-2H3/t11-/m1/s1
InChIKeyZMWMMPIKBVWYFD-LLVKDONJSA-N
MW222.28 g/mol
LogP2.77
Rot. Bonds5

About [(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate

[(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate (PubChem CID 134899734) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate.

Molecular Properties

Compound Name[(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate
PubChem CID134899734
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate
SMILESCCCCC(=O)[C@@H]1C=CC=C(OC(C)=O)C1
InChIInChI=1S/C13H18O3/c1-3-4-8-13(15)11-6-5-7-12(9-11)16-10(2)14/h5-7,11H,3-4,8-9H2,1-2H3/t11-/m1/s1
InChIKeyZMWMMPIKBVWYFD-LLVKDONJSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
CID 10513132
1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020
(4-acetyloxy-2,5-dibutoxyphenyl) acetate
CID 101485815
1-[4-(4-chlorophenyl)cyclohexyl]pentan-1-one
CID 3104712
(11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate
CID 101404156
methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate
CID 71219273
1-(5-aminocyclohexa-2,4-dien-1-yl)ethanone
CID 70328282
4-decoxycarbonylcyclohex-2-ene-1-carboxylic acid
CID 174531914
[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate
CID 13047622
1-(3-methylcyclohex-2-en-1-yl)heptan-1-one
CID 70961210
(2-pentanoyl-1H-pyrrolo[2,3-b]pyridin-6-yl) acetate
CID 118680510
1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one
CID 175237524

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate?
The IUPAC name of [(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate (CID 134899734) is [(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate.
What is the SMILES notation for [(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate?
The canonical SMILES for [(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate is CCCCC(=O)[C@@H]1C=CC=C(OC(C)=O)C1.
What is the InChIKey of [(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate?
The InChIKey is ZMWMMPIKBVWYFD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-8-13(15)11-6-5-7-12(9-11)16-10(2)14/h5-7,11H,3-4,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of [(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate?
[(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate has a molecular weight of 222.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-pentanoylcyclohexa-1,3-dien-1-yl] acetate is sourced from PubChem (CID 134899734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).