1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate

C16H25ClO2 — CID 142400282

IUPAC1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate
SMILESCCC(=O)OC(C)CC(C)C.Cc1cccc(Cl)c1
InChIInChI=1S/C9H18O2.C7H7Cl/c1-5-9(10)11-8(4)6-7(2)3;1-6-3-2-4-7(8)5-6/h7-8H,5-6H2,1-4H3;2-5H,1H3
InChIKeyRIGMRLHOUMJUGR-UHFFFAOYSA-N
MW284.83 g/mol
LogP5.02
Rot. Bonds4

About 1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate

1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate (PubChem CID 142400282) has the molecular formula C16H25ClO2 and a molecular weight of 284.83 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate.

Molecular Properties

Compound Name1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate
PubChem CID142400282
Molecular FormulaC16H25ClO2
Molecular Weight284.83 g/mol
Exact Mass284.15
IUPAC Name1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate
SMILESCCC(=O)OC(C)CC(C)C.Cc1cccc(Cl)c1
InChIInChI=1S/C9H18O2.C7H7Cl/c1-5-9(10)11-8(4)6-7(2)3;1-6-3-2-4-7(8)5-6/h7-8H,5-6H2,1-4H3;2-5H,1H3
InChIKeyRIGMRLHOUMJUGR-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.83
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
tris(1-chloro-3-methylbenzene);ethane
CID 143147725
1-chloro-3-methylbenzene;ethane
CID 123907748
1,3-difluorobenzene;1-(2-fluoro-4-methylphenyl)propan-2-yl propanoate
CID 145114371
[(S)-cyano-(3-methylphenyl)methyl] propanoate
CID 76850681
[1-(3-chlorophenyl)-4,4-dimethylpentan-2-yl] propanoate
CID 145114802
4-(3-chlorophenyl)-5-methylhexan-3-one
CID 83924568
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
(2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 67172611
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
(3-methylphenyl) 4-methylpentanoate
CID 78776851
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-4-methylpentanamide;hydrochloride
CID 119807149

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate?
The IUPAC name of 1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate (CID 142400282) is 1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate.
What is the SMILES notation for 1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate?
The canonical SMILES for 1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate is CCC(=O)OC(C)CC(C)C.Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate?
The InChIKey is RIGMRLHOUMJUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C7H7Cl/c1-5-9(10)11-8(4)6-7(2)3;1-6-3-2-4-7(8)5-6/h7-8H,5-6H2,1-4H3;2-5H,1H3.
What are the key properties of 1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate?
1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate has a molecular weight of 284.83 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbenzene;4-methylpentan-2-yl propanoate is sourced from PubChem (CID 142400282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).