[(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate

C16H24O2 — CID 174987353

IUPAC[(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate
SMILESCC[C@]1(OC(C)=O)C=CC=CC1C1CCCCC1
InChIInChI=1S/C16H24O2/c1-3-16(18-13(2)17)12-8-7-11-15(16)14-9-5-4-6-10-14/h7-8,11-12,14-15H,3-6,9-10H2,1-2H3/t15?,16-/m0/s1
InChIKeyBFKHZJKQAPLTNX-LYKKTTPLSA-N
MW248.37 g/mol
LogP4.02
Rot. Bonds3

About [(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate

[(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate (PubChem CID 174987353) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is [(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate
PubChem CID174987353
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name[(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate
SMILESCC[C@]1(OC(C)=O)C=CC=CC1C1CCCCC1
InChIInChI=1S/C16H24O2/c1-3-16(18-13(2)17)12-8-7-11-15(16)14-9-5-4-6-10-14/h7-8,11-12,14-15H,3-6,9-10H2,1-2H3/t15?,16-/m0/s1
InChIKeyBFKHZJKQAPLTNX-LYKKTTPLSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate (CID 174987353) is [(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate is CC[C@]1(OC(C)=O)C=CC=CC1C1CCCCC1.
What is the InChIKey of [(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is BFKHZJKQAPLTNX-LYKKTTPLSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-16(18-13(2)17)12-8-7-11-15(16)14-9-5-4-6-10-14/h7-8,11-12,14-15H,3-6,9-10H2,1-2H3/t15?,16-/m0/s1.
What are the key properties of [(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate?
[(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 248.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-cyclohexyl-1-ethylcyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 174987353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).