8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid

C17H24O5 — CID 133052556

IUPAC8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
SMILESCOC(=O)c1c(CCCCCCCC(=O)O)cccc1OC
InChIInChI=1S/C17H24O5/c1-21-14-11-8-10-13(16(14)17(20)22-2)9-6-4-3-5-7-12-15(18)19/h8,10-11H,3-7,9,12H2,1-2H3,(H,18,19)
InChIKeyRTUJIYBESVJPOD-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.45
Rot. Bonds10

About 8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid

8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid (PubChem CID 133052556) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid.

Molecular Properties

Compound Name8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
PubChem CID133052556
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
SMILESCOC(=O)c1c(CCCCCCCC(=O)O)cccc1OC
InChIInChI=1S/C17H24O5/c1-21-14-11-8-10-13(16(14)17(20)22-2)9-6-4-3-5-7-12-15(18)19/h8,10-11H,3-7,9,12H2,1-2H3,(H,18,19)
InChIKeyRTUJIYBESVJPOD-UHFFFAOYSA-N
XLogP3.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate
CID 46735303
2-decyl-6-methoxybenzoic acid
CID 20757679
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid
CID 161019500
methyl 2-[(dimethylamino)methyl]-6-methoxybenzoate
CID 23258118
4-(2-benzyl-3-methoxyphenyl)butanoic acid
CID 22324958

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid?
The IUPAC name of 8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid (CID 133052556) is 8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid.
What is the SMILES notation for 8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid?
The canonical SMILES for 8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid is COC(=O)c1c(CCCCCCCC(=O)O)cccc1OC.
What is the InChIKey of 8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid?
The InChIKey is RTUJIYBESVJPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-21-14-11-8-10-13(16(14)17(20)22-2)9-6-4-3-5-7-12-15(18)19/h8,10-11H,3-7,9,12H2,1-2H3,(H,18,19).
What are the key properties of 8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid?
8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid has a molecular weight of 308.37 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid is sourced from PubChem (CID 133052556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).