2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one

C14H15ClO2 — CID 173142078

IUPAC2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one
SMILESCCc1cccc(Cl)c1C(O)C1=CCCC1=O
InChIInChI=1S/C14H15ClO2/c1-2-9-5-3-7-11(15)13(9)14(17)10-6-4-8-12(10)16/h3,5-7,14,17H,2,4,8H2,1H3
InChIKeySXTSFBIPNWMHPY-UHFFFAOYSA-N
MW250.72 g/mol
LogP3.23
Rot. Bonds3

About 2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one

2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one (PubChem CID 173142078) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is 2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one
PubChem CID173142078
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Name2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one
SMILESCCc1cccc(Cl)c1C(O)C1=CCCC1=O
InChIInChI=1S/C14H15ClO2/c1-2-9-5-3-7-11(15)13(9)14(17)10-6-4-8-12(10)16/h3,5-7,14,17H,2,4,8H2,1H3
InChIKeySXTSFBIPNWMHPY-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(2-chloro-6-ethylphenyl)propan-2-ol
CID 130692242
(2-chloro-6-ethylphenyl)-(1H-imidazol-5-yl)methanol
CID 58951912
bis(1,3-diethyl-2-propan-2-ylbenzene);bis(2-methylpropane)
CID 159950653
2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one
CID 135057139
cyclohepten-1-yl-(2,6-dichlorophenyl)methanol
CID 63427509
1-(2,3-dichlorophenyl)-3-hydroxyhexan-2-one
CID 107308073
(1R,2R)-1-(2,6-dichlorophenyl)-2-hydroxypropan-1-olate
CID 144705772
(2-ethyl-6-iodophenyl)methanediol
CID 156529935
(2,6-dichlorophenyl)-ethoxymethanol
CID 22954642
1,3-dichloro-2-propan-2-ylbenzene
CID 14028117
N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-2-ethylbutanamide
CID 111912027
2-(2,3-dichlorophenyl)-1-(2-ethylphenyl)ethanol
CID 107307475

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one?
The IUPAC name of 2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one (CID 173142078) is 2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one is CCc1cccc(Cl)c1C(O)C1=CCCC1=O.
What is the InChIKey of 2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one?
The InChIKey is SXTSFBIPNWMHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2/c1-2-9-5-3-7-11(15)13(9)14(17)10-6-4-8-12(10)16/h3,5-7,14,17H,2,4,8H2,1H3.
What are the key properties of 2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one?
2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one has a molecular weight of 250.72 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-ethylphenyl)-hydroxymethyl]cyclopent-2-en-1-one is sourced from PubChem (CID 173142078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).