[1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate

C16H23ClO2 — CID 145114802

IUPAC[1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate
SMILESCCC(=O)OC(Cc1cccc(Cl)c1)CC(C)(C)C
InChIInChI=1S/C16H23ClO2/c1-5-15(18)19-14(11-16(2,3)4)10-12-7-6-8-13(17)9-12/h6-9,14H,5,10-11H2,1-4H3
InChIKeyJQHVSNVUBFDJHS-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.64
Rot. Bonds5

About [1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate

[1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate (PubChem CID 145114802) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate
PubChem CID145114802
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name[1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate
SMILESCCC(=O)OC(Cc1cccc(Cl)c1)CC(C)(C)C
InChIInChI=1S/C16H23ClO2/c1-5-15(18)19-14(11-16(2,3)4)10-12-7-6-8-13(17)9-12/h6-9,14H,5,10-11H2,1-4H3
InChIKeyJQHVSNVUBFDJHS-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 63016982
[1-(3-chlorophenyl)-3-phenylpropan-2-yl] propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145115632
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-[(3-chlorophenyl)methyl]-4-hydroxy-4-methylhexanoic acid
CID 114495142
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
methyl 2-amino-6-(3-chlorophenyl)-5-methylhexanoate
CID 174512826
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
1-(3-chlorophenyl)-2-(2-methylhydrazinyl)pentan-3-one
CID 142239724
(2R)-3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 100534108
1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate
CID 142400282
3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 133240512

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate?
The IUPAC name of [1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate (CID 145114802) is [1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate.
What is the SMILES notation for [1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate?
The canonical SMILES for [1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate is CCC(=O)OC(Cc1cccc(Cl)c1)CC(C)(C)C.
What is the InChIKey of [1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate?
The InChIKey is JQHVSNVUBFDJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-5-15(18)19-14(11-16(2,3)4)10-12-7-6-8-13(17)9-12/h6-9,14H,5,10-11H2,1-4H3.
What are the key properties of [1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate?
[1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate has a molecular weight of 282.81 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate is sourced from PubChem (CID 145114802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).