4-(8-but-3-enoxyoctoxy)benzoic acid

C19H28O4 — CID 19797910

IUPAC4-(8-but-3-enoxyoctoxy)benzoic acid
SMILESC=CCCOCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H28O4/c1-2-3-14-22-15-8-6-4-5-7-9-16-23-18-12-10-17(11-13-18)19(20)21/h2,10-13H,1,3-9,14-16H2,(H,20,21)
InChIKeyFYIYUOQZXXHBQU-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.70
Rot. Bonds14

About 4-(8-but-3-enoxyoctoxy)benzoic acid

4-(8-but-3-enoxyoctoxy)benzoic acid (PubChem CID 19797910) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-(8-but-3-enoxyoctoxy)benzoic acid.

Molecular Properties

Compound Name4-(8-but-3-enoxyoctoxy)benzoic acid
PubChem CID19797910
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-(8-but-3-enoxyoctoxy)benzoic acid
SMILESC=CCCOCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H28O4/c1-2-3-14-22-15-8-6-4-5-7-9-16-23-18-12-10-17(11-13-18)19(20)21/h2,10-13H,1,3-9,14-16H2,(H,20,21)
InChIKeyFYIYUOQZXXHBQU-UHFFFAOYSA-N
XLogP4.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
4-[(4-hex-5-enoxyphenyl)diazenyl]benzoic acid
CID 102225423
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-undec-10-enoxybenzoate
CID 7009276
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid
CID 130250617
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid
CID 134970800

Frequently Asked Questions

What is the IUPAC name of 4-(8-but-3-enoxyoctoxy)benzoic acid?
The IUPAC name of 4-(8-but-3-enoxyoctoxy)benzoic acid (CID 19797910) is 4-(8-but-3-enoxyoctoxy)benzoic acid.
What is the SMILES notation for 4-(8-but-3-enoxyoctoxy)benzoic acid?
The canonical SMILES for 4-(8-but-3-enoxyoctoxy)benzoic acid is C=CCCOCCCCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(8-but-3-enoxyoctoxy)benzoic acid?
The InChIKey is FYIYUOQZXXHBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-2-3-14-22-15-8-6-4-5-7-9-16-23-18-12-10-17(11-13-18)19(20)21/h2,10-13H,1,3-9,14-16H2,(H,20,21).
What are the key properties of 4-(8-but-3-enoxyoctoxy)benzoic acid?
4-(8-but-3-enoxyoctoxy)benzoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.70, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-but-3-enoxyoctoxy)benzoic acid is sourced from PubChem (CID 19797910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).