[5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate

C16H23ClO4 — CID 90018911

IUPAC[5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC(O)C(O)Cc1ccccc1Cl
InChIInChI=1S/C16H23ClO4/c1-16(2,3)15(20)21-9-8-13(18)14(19)10-11-6-4-5-7-12(11)17/h4-7,13-14,18-19H,8-10H2,1-3H3
InChIKeyFRYFGKJHKMQHQA-UHFFFAOYSA-N
MW314.81 g/mol
LogP2.58
Rot. Bonds6

About [5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate

[5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate (PubChem CID 90018911) has the molecular formula C16H23ClO4 and a molecular weight of 314.81 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate
PubChem CID90018911
Molecular FormulaC16H23ClO4
Molecular Weight314.81 g/mol
Exact Mass314.13
IUPAC Name[5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC(O)C(O)Cc1ccccc1Cl
InChIInChI=1S/C16H23ClO4/c1-16(2,3)15(20)21-9-8-13(18)14(19)10-11-6-4-5-7-12(11)17/h4-7,13-14,18-19H,8-10H2,1-3H3
InChIKeyFRYFGKJHKMQHQA-UHFFFAOYSA-N
XLogP2.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate
CID 118379236
4-(2-chlorophenyl)-3-hydroxy-2,2-dimethylbutanamide
CID 90691212
(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 54545376
[(3R,4S)-4-(2-chlorophenyl)-4-(3-hydroxypentan-3-yloxy)-3-methylbutyl] 2,2-dimethylpropanoate
CID 144861702
ethyl 2-amino-3-(2-chlorophenyl)-2-methylpropanoate
CID 53441221
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383620
(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
1-(2-chlorophenyl)-3-methoxy-4-methylpentan-2-ol
CID 116711926
1-(2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
CID 103312429
1-(2-chlorophenyl)-3-methoxy-3-methylpentan-2-ol
CID 116751904

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate?
The IUPAC name of [5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate (CID 90018911) is [5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC(O)C(O)Cc1ccccc1Cl.
What is the InChIKey of [5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate?
The InChIKey is FRYFGKJHKMQHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO4/c1-16(2,3)15(20)21-9-8-13(18)14(19)10-11-6-4-5-7-12(11)17/h4-7,13-14,18-19H,8-10H2,1-3H3.
What are the key properties of [5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate?
[5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate has a molecular weight of 314.81 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90018911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).