5-chloro-2-heptoxy-3-methoxybenzoic acid

C15H21ClO4 — CID 104665678

IUPAC5-chloro-2-heptoxy-3-methoxybenzoic acid
SMILESCCCCCCCOc1c(OC)cc(Cl)cc1C(=O)O
InChIInChI=1S/C15H21ClO4/c1-3-4-5-6-7-8-20-14-12(15(17)18)9-11(16)10-13(14)19-2/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyCRXXJGBPLDLMSY-UHFFFAOYSA-N
MW300.78 g/mol
LogP4.40
Rot. Bonds9

About 5-chloro-2-heptoxy-3-methoxybenzoic acid

5-chloro-2-heptoxy-3-methoxybenzoic acid (PubChem CID 104665678) has the molecular formula C15H21ClO4 and a molecular weight of 300.78 g/mol. Its IUPAC name is 5-chloro-2-heptoxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-heptoxy-3-methoxybenzoic acid
PubChem CID104665678
Molecular FormulaC15H21ClO4
Molecular Weight300.78 g/mol
Exact Mass300.11
IUPAC Name5-chloro-2-heptoxy-3-methoxybenzoic acid
SMILESCCCCCCCOc1c(OC)cc(Cl)cc1C(=O)O
InChIInChI=1S/C15H21ClO4/c1-3-4-5-6-7-8-20-14-12(15(17)18)9-11(16)10-13(14)19-2/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyCRXXJGBPLDLMSY-UHFFFAOYSA-N
XLogP4.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.78
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-methoxy-2-(3-methylbutoxy)benzoic acid
CID 113438800
5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid
CID 113438799
5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid
CID 113438814
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830
1-(bromomethyl)-5-chloro-2-hexoxy-3-methoxybenzene
CID 113438868
(5-chloro-2-hexoxy-3-methoxyphenyl)methanamine
CID 104664304
5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
CID 104665804
3-chloro-4-hexoxy-5-methoxybenzoyl chloride
CID 10063669

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-heptoxy-3-methoxybenzoic acid?
The IUPAC name of 5-chloro-2-heptoxy-3-methoxybenzoic acid (CID 104665678) is 5-chloro-2-heptoxy-3-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-2-heptoxy-3-methoxybenzoic acid?
The canonical SMILES for 5-chloro-2-heptoxy-3-methoxybenzoic acid is CCCCCCCOc1c(OC)cc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-heptoxy-3-methoxybenzoic acid?
The InChIKey is CRXXJGBPLDLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4/c1-3-4-5-6-7-8-20-14-12(15(17)18)9-11(16)10-13(14)19-2/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-2-heptoxy-3-methoxybenzoic acid?
5-chloro-2-heptoxy-3-methoxybenzoic acid has a molecular weight of 300.78 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-heptoxy-3-methoxybenzoic acid is sourced from PubChem (CID 104665678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).