2-chlorobenzoic acid;3-chloro-5-methylheptane

C15H22Cl2O2 — CID 67681246

IUPAC2-chlorobenzoic acid;3-chloro-5-methylheptane
SMILESCCC(C)CC(Cl)CC.O=C(O)c1ccccc1Cl
InChIInChI=1S/C8H17Cl.C7H5ClO2/c1-4-7(3)6-8(9)5-2;8-6-4-2-1-3-5(6)7(9)10/h7-8H,4-6H2,1-3H3;1-4H,(H,9,10)
InChIKeyCNULZWQOJXYTRP-UHFFFAOYSA-N
MW305.24 g/mol
LogP5.48
Rot. Bonds5

About 2-chlorobenzoic acid;3-chloro-5-methylheptane

2-chlorobenzoic acid;3-chloro-5-methylheptane (PubChem CID 67681246) has the molecular formula C15H22Cl2O2 and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-chlorobenzoic acid;3-chloro-5-methylheptane.

Molecular Properties

Compound Name2-chlorobenzoic acid;3-chloro-5-methylheptane
PubChem CID67681246
Molecular FormulaC15H22Cl2O2
Molecular Weight305.24 g/mol
Exact Mass304.10
IUPAC Name2-chlorobenzoic acid;3-chloro-5-methylheptane
SMILESCCC(C)CC(Cl)CC.O=C(O)c1ccccc1Cl
InChIInChI=1S/C8H17Cl.C7H5ClO2/c1-4-7(3)6-8(9)5-2;8-6-4-2-1-3-5(6)7(9)10/h7-8H,4-6H2,1-3H3;1-4H,(H,9,10)
InChIKeyCNULZWQOJXYTRP-UHFFFAOYSA-N
XLogP5.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.24
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzoic acid;3-chloro-5-methylheptane?
The IUPAC name of 2-chlorobenzoic acid;3-chloro-5-methylheptane (CID 67681246) is 2-chlorobenzoic acid;3-chloro-5-methylheptane.
What is the SMILES notation for 2-chlorobenzoic acid;3-chloro-5-methylheptane?
The canonical SMILES for 2-chlorobenzoic acid;3-chloro-5-methylheptane is CCC(C)CC(Cl)CC.O=C(O)c1ccccc1Cl.
What is the InChIKey of 2-chlorobenzoic acid;3-chloro-5-methylheptane?
The InChIKey is CNULZWQOJXYTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl.C7H5ClO2/c1-4-7(3)6-8(9)5-2;8-6-4-2-1-3-5(6)7(9)10/h7-8H,4-6H2,1-3H3;1-4H,(H,9,10).
What are the key properties of 2-chlorobenzoic acid;3-chloro-5-methylheptane?
2-chlorobenzoic acid;3-chloro-5-methylheptane has a molecular weight of 305.24 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzoic acid;3-chloro-5-methylheptane is sourced from PubChem (CID 67681246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).