3-chloro-2-heptoxybenzoic acid

C14H19ClO3 — CID 112611877

IUPAC3-chloro-2-heptoxybenzoic acid
SMILESCCCCCCCOc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C14H19ClO3/c1-2-3-4-5-6-10-18-13-11(14(16)17)8-7-9-12(13)15/h7-9H,2-6,10H2,1H3,(H,16,17)
InChIKeyNJNJPWXTXSIMCC-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.39
Rot. Bonds8

About 3-chloro-2-heptoxybenzoic acid

3-chloro-2-heptoxybenzoic acid (PubChem CID 112611877) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-chloro-2-heptoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-2-heptoxybenzoic acid
PubChem CID112611877
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name3-chloro-2-heptoxybenzoic acid
SMILESCCCCCCCOc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C14H19ClO3/c1-2-3-4-5-6-10-18-13-11(14(16)17)8-7-9-12(13)15/h7-9H,2-6,10H2,1H3,(H,16,17)
InChIKeyNJNJPWXTXSIMCC-UHFFFAOYSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 54560597
3-amino-2-pentoxybenzoic acid
CID 112579762
3-ethyl-2-octadec-9-enoxybenzoic acid
CID 70303755
3-chloro-2-(2-methylpentoxy)benzoic acid
CID 112612032
(3-chloro-2-octoxyphenyl)methanol
CID 112612718
2-butoxy-3-fluorobenzoic acid
CID 62648647
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-butoxy-3-butylbenzoic acid
CID 22223226
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
3-chloro-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22442061
2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid
CID 18951573
2-nonoxybenzoic acid;zinc
CID 70396181

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-heptoxybenzoic acid?
The IUPAC name of 3-chloro-2-heptoxybenzoic acid (CID 112611877) is 3-chloro-2-heptoxybenzoic acid.
What is the SMILES notation for 3-chloro-2-heptoxybenzoic acid?
The canonical SMILES for 3-chloro-2-heptoxybenzoic acid is CCCCCCCOc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-heptoxybenzoic acid?
The InChIKey is NJNJPWXTXSIMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-2-3-4-5-6-10-18-13-11(14(16)17)8-7-9-12(13)15/h7-9H,2-6,10H2,1H3,(H,16,17).
What are the key properties of 3-chloro-2-heptoxybenzoic acid?
3-chloro-2-heptoxybenzoic acid has a molecular weight of 270.76 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-heptoxybenzoic acid is sourced from PubChem (CID 112611877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).