4-(1-carboxydecoxy)benzoic acid

C18H26O5 — CID 23304106

IUPAC4-(1-carboxydecoxy)benzoic acid
SMILESCCCCCCCCCC(Oc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C18H26O5/c1-2-3-4-5-6-7-8-9-16(18(21)22)23-15-12-10-14(11-13-15)17(19)20/h10-13,16H,2-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyLXSUWUVZFUMLDW-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.36
Rot. Bonds12

About 4-(1-carboxydecoxy)benzoic acid

4-(1-carboxydecoxy)benzoic acid (PubChem CID 23304106) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-(1-carboxydecoxy)benzoic acid.

Molecular Properties

Compound Name4-(1-carboxydecoxy)benzoic acid
PubChem CID23304106
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name4-(1-carboxydecoxy)benzoic acid
SMILESCCCCCCCCCC(Oc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C18H26O5/c1-2-3-4-5-6-7-8-9-16(18(21)22)23-15-12-10-14(11-13-15)17(19)20/h10-13,16H,2-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyLXSUWUVZFUMLDW-UHFFFAOYSA-N
XLogP4.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexanoylphenoxy)decanoic acid
CID 56969633
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
(2R)-2-phenoxyhexanoic acid
CID 71401043
2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid
CID 70811461
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
4-hexan-2-yloxybenzoic acid
CID 19593666
2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
CID 19070378
4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid
CID 175121768
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid
CID 54239066

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxydecoxy)benzoic acid?
The IUPAC name of 4-(1-carboxydecoxy)benzoic acid (CID 23304106) is 4-(1-carboxydecoxy)benzoic acid.
What is the SMILES notation for 4-(1-carboxydecoxy)benzoic acid?
The canonical SMILES for 4-(1-carboxydecoxy)benzoic acid is CCCCCCCCCC(Oc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-(1-carboxydecoxy)benzoic acid?
The InChIKey is LXSUWUVZFUMLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-2-3-4-5-6-7-8-9-16(18(21)22)23-15-12-10-14(11-13-15)17(19)20/h10-13,16H,2-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-(1-carboxydecoxy)benzoic acid?
4-(1-carboxydecoxy)benzoic acid has a molecular weight of 322.40 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxydecoxy)benzoic acid is sourced from PubChem (CID 23304106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).