(3,4-dichlorophenyl) 2-methylpentanoate

C12H14Cl2O2 — CID 91695915

IUPAC(3,4-dichlorophenyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c1-3-4-8(2)12(15)16-9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3
InChIKeyVOBRYODGNSVURY-UHFFFAOYSA-N
MW261.15 g/mol
LogP4.34
Rot. Bonds4

About (3,4-dichlorophenyl) 2-methylpentanoate

(3,4-dichlorophenyl) 2-methylpentanoate (PubChem CID 91695915) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 2-methylpentanoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 2-methylpentanoate
PubChem CID91695915
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name(3,4-dichlorophenyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c1-3-4-8(2)12(15)16-9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3
InChIKeyVOBRYODGNSVURY-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 2-methylpentanoate
CID 78777176
(4-hydroxy-3-nitrophenyl) 2-methylpentanoate
CID 134497741
4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717008
ethyl 2-(3,4-dichloroanilino)pentanoate
CID 83037604
4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730763
ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate
CID 18402082
4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
CID 82091070
[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate
CID 145094437
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663
(3,4-dichlorophenyl) 2-chloroacetate
CID 532462
(3,4-dichlorophenyl) 2-amino-2-methylpropanoate
CID 90947932
2-(2-chloro-5-methoxyanilino)pentanoic acid
CID 83040688

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 2-methylpentanoate?
The IUPAC name of (3,4-dichlorophenyl) 2-methylpentanoate (CID 91695915) is (3,4-dichlorophenyl) 2-methylpentanoate.
What is the SMILES notation for (3,4-dichlorophenyl) 2-methylpentanoate?
The canonical SMILES for (3,4-dichlorophenyl) 2-methylpentanoate is CCCC(C)C(=O)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl) 2-methylpentanoate?
The InChIKey is VOBRYODGNSVURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-3-4-8(2)12(15)16-9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl) 2-methylpentanoate?
(3,4-dichlorophenyl) 2-methylpentanoate has a molecular weight of 261.15 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 2-methylpentanoate is sourced from PubChem (CID 91695915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).