4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid

C21H30O5 — CID 88849548

IUPAC4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid
SMILESC=C(C=O)CC(O)C(CCCCCCCC)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-20(19(23)14-16(2)15-22)26-18-12-10-17(11-13-18)21(24)25/h10-13,15,19-20,23H,2-9,14H2,1H3,(H,24,25)
InChIKeyKSANVDXCUPAYQJ-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.39
Rot. Bonds14

About 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid

4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid (PubChem CID 88849548) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid
PubChem CID88849548
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid
SMILESC=C(C=O)CC(O)C(CCCCCCCC)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-20(19(23)14-16(2)15-22)26-18-12-10-17(11-13-18)21(24)25/h10-13,15,19-20,23H,2-9,14H2,1H3,(H,24,25)
InChIKeyKSANVDXCUPAYQJ-UHFFFAOYSA-N
XLogP4.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
CID 88849566
[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate
CID 88849498
[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
CID 88849510
4-(1-carboxydecoxy)benzoic acid
CID 23304106
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxydodec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate
CID 88849545
4-hexan-2-yloxybenzoic acid
CID 19593666
4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid
CID 175121768
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxyundec-1-en-5-yl)oxycyclohexa-1,3-diene-1-carboxylate
CID 88849517

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid?
The IUPAC name of 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid (CID 88849548) is 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid.
What is the SMILES notation for 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid?
The canonical SMILES for 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid is C=C(C=O)CC(O)C(CCCCCCCC)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid?
The InChIKey is KSANVDXCUPAYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-20(19(23)14-16(2)15-22)26-18-12-10-17(11-13-18)21(24)25/h10-13,15,19-20,23H,2-9,14H2,1H3,(H,24,25).
What are the key properties of 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid?
4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid has a molecular weight of 362.47 g/mol, XLogP of 4.39, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid is sourced from PubChem (CID 88849548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).