4-chloro-2-hept-6-enoxybenzoic acid

C14H17ClO3 — CID 107005942

IUPAC4-chloro-2-hept-6-enoxybenzoic acid
SMILESC=CCCCCCOc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H17ClO3/c1-2-3-4-5-6-9-18-13-10-11(15)7-8-12(13)14(16)17/h2,7-8,10H,1,3-6,9H2,(H,16,17)
InChIKeyHKOOYAOFTTUAKY-UHFFFAOYSA-N
MW268.74 g/mol
LogP4.16
Rot. Bonds8

About 4-chloro-2-hept-6-enoxybenzoic acid

4-chloro-2-hept-6-enoxybenzoic acid (PubChem CID 107005942) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 4-chloro-2-hept-6-enoxybenzoic acid.

Molecular Properties

Compound Name4-chloro-2-hept-6-enoxybenzoic acid
PubChem CID107005942
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name4-chloro-2-hept-6-enoxybenzoic acid
SMILESC=CCCCCCOc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H17ClO3/c1-2-3-4-5-6-9-18-13-10-11(15)7-8-12(13)14(16)17/h2,7-8,10H,1,3-6,9H2,(H,16,17)
InChIKeyHKOOYAOFTTUAKY-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
4-chloro-2-hept-6-enoxy-1-methylbenzene
CID 107010573
2-hept-6-enoxy-5-methylbenzoic acid
CID 107005947
2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid
CID 139786123
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
4-chloro-2-(3-chloroprop-2-enoxy)benzoic acid
CID 60676432
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224
3-fluoro-4-pent-4-enoxybenzoic acid
CID 79113489
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-hept-6-enoxybenzoic acid?
The IUPAC name of 4-chloro-2-hept-6-enoxybenzoic acid (CID 107005942) is 4-chloro-2-hept-6-enoxybenzoic acid.
What is the SMILES notation for 4-chloro-2-hept-6-enoxybenzoic acid?
The canonical SMILES for 4-chloro-2-hept-6-enoxybenzoic acid is C=CCCCCCOc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-hept-6-enoxybenzoic acid?
The InChIKey is HKOOYAOFTTUAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-2-3-4-5-6-9-18-13-10-11(15)7-8-12(13)14(16)17/h2,7-8,10H,1,3-6,9H2,(H,16,17).
What are the key properties of 4-chloro-2-hept-6-enoxybenzoic acid?
4-chloro-2-hept-6-enoxybenzoic acid has a molecular weight of 268.74 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-hept-6-enoxybenzoic acid is sourced from PubChem (CID 107005942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).