1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone

C15H18O2 — CID 164671376

IUPAC1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone
SMILESCC(=O)c1cccc([C@H](O)[C@@H]2C=CCCC2)c1
InChIInChI=1S/C15H18O2/c1-11(16)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h3,5-6,8-10,12,15,17H,2,4,7H2,1H3/t12-,15-/m1/s1
InChIKeyYEKTVLVFHKJQTQ-IUODEOHRSA-N
MW230.31 g/mol
LogP3.28
Rot. Bonds3

About 1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone

1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone (PubChem CID 164671376) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone
PubChem CID164671376
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone
SMILESCC(=O)c1cccc([C@H](O)[C@@H]2C=CCCC2)c1
InChIInChI=1S/C15H18O2/c1-11(16)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h3,5-6,8-10,12,15,17H,2,4,7H2,1H3/t12-,15-/m1/s1
InChIKeyYEKTVLVFHKJQTQ-IUODEOHRSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(S)-[(1S)-cyclohex-2-en-1-yl]-phenylmethanol
CID 7057143
cyclohept-2-en-1-yl-(4-methylphenyl)methanol
CID 2754969
(S)-[(1S)-cyclopent-2-en-1-yl]-phenylmethanol
CID 129405457
1-[3-[hydroxy(phenyl)methyl]phenyl]ethanone
CID 58616042
[(2Z)-cyclooct-2-en-1-yl]-(4-iodophenyl)methanol
CID 15466422
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
1-[3-(1-piperidin-4-ylethyl)phenyl]ethanone
CID 115038500
[(1R)-cyclohex-2-en-1-yl]methanediol;ethane
CID 143031665
3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid
CID 88758449
N-(3-acetylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013625
1-[3-(cyclobutylmethyl)phenyl]ethanone
CID 115017585
1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone
CID 115049569

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone (CID 164671376) is 1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone is CC(=O)c1cccc([C@H](O)[C@@H]2C=CCCC2)c1.
What is the InChIKey of 1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone?
The InChIKey is YEKTVLVFHKJQTQ-IUODEOHRSA-N. The full InChI is InChI=1S/C15H18O2/c1-11(16)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h3,5-6,8-10,12,15,17H,2,4,7H2,1H3/t12-,15-/m1/s1.
What are the key properties of 1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone?
1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone has a molecular weight of 230.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone is sourced from PubChem (CID 164671376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).