[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate

C12H18O2 — CID 56600227

IUPAC[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1C=CC(C)=CC1
InChIInChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4-6,10,12H,7-8H2,1-3H3/t10-,12+/m1/s1
InChIKeyQOVUYFWYRHLIFF-PWSUYJOCSA-N
MW194.27 g/mol
LogP2.71
Rot. Bonds3

About [(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate

[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate (PubChem CID 56600227) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate
PubChem CID56600227
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1C=CC(C)=CC1
InChIInChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4-6,10,12H,7-8H2,1-3H3/t10-,12+/m1/s1
InChIKeyQOVUYFWYRHLIFF-PWSUYJOCSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate
CID 10353075
1-methyl-4-[3-(4-methylcyclohexa-2,4-dien-1-yl)butyl]benzene
CID 123827724
[(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate
CID 10563839
5-propan-2-yl-2-(trideuteriomethyl)cyclohexa-1,3-diene
CID 169445508
4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one
CID 155072264
(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene
CID 91344772
(2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid
CID 71199450
2-methylpropyl acetate;hydrate
CID 86585368
carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid
CID 70798460
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086
[(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate
CID 22812933
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate (CID 56600227) is [(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate is CC(=O)OC[C@@H](C)[C@H]1C=CC(C)=CC1.
What is the InChIKey of [(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate?
The InChIKey is QOVUYFWYRHLIFF-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4-6,10,12H,7-8H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of [(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate?
[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate has a molecular weight of 194.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate is sourced from PubChem (CID 56600227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).