4-octoxy-3-undec-10-enoxybenzoic acid

C26H42O4 — CID 43833889

IUPAC4-octoxy-3-undec-10-enoxybenzoic acid
SMILESC=CCCCCCCCCCOc1cc(C(=O)O)ccc1OCCCCCCCC
InChIInChI=1S/C26H42O4/c1-3-5-7-9-11-12-13-15-17-21-30-25-22-23(26(27)28)18-19-24(25)29-20-16-14-10-8-6-4-2/h3,18-19,22H,1,4-17,20-21H2,2H3,(H,27,28)
InChIKeyDOFYZOAEWQRJSK-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.81
Rot. Bonds20

About 4-octoxy-3-undec-10-enoxybenzoic acid

4-octoxy-3-undec-10-enoxybenzoic acid (PubChem CID 43833889) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 4-octoxy-3-undec-10-enoxybenzoic acid.

Molecular Properties

Compound Name4-octoxy-3-undec-10-enoxybenzoic acid
PubChem CID43833889
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name4-octoxy-3-undec-10-enoxybenzoic acid
SMILESC=CCCCCCCCCCOc1cc(C(=O)O)ccc1OCCCCCCCC
InChIInChI=1S/C26H42O4/c1-3-5-7-9-11-12-13-15-17-21-30-25-22-23(26(27)28)18-19-24(25)29-20-16-14-10-8-6-4-2/h3,18-19,22H,1,4-17,20-21H2,2H3,(H,27,28)
InChIKeyDOFYZOAEWQRJSK-UHFFFAOYSA-N
XLogP7.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.81
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'}

Analyze 4-octoxy-3-undec-10-enoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
3,4-di(tridecoxy)benzoic acid
CID 66940296
3-but-3-enoxy-4-pentylbenzoic acid
CID 118480291
2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene
CID 10485782
4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
CID 132583239
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
3-fluoro-4-pent-4-enoxybenzoic acid
CID 79113489
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-octadecoxyterephthalic acid
CID 142668937
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180

Frequently Asked Questions

What is the IUPAC name of 4-octoxy-3-undec-10-enoxybenzoic acid?
The IUPAC name of 4-octoxy-3-undec-10-enoxybenzoic acid (CID 43833889) is 4-octoxy-3-undec-10-enoxybenzoic acid.
What is the SMILES notation for 4-octoxy-3-undec-10-enoxybenzoic acid?
The canonical SMILES for 4-octoxy-3-undec-10-enoxybenzoic acid is C=CCCCCCCCCCOc1cc(C(=O)O)ccc1OCCCCCCCC.
What is the InChIKey of 4-octoxy-3-undec-10-enoxybenzoic acid?
The InChIKey is DOFYZOAEWQRJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-3-5-7-9-11-12-13-15-17-21-30-25-22-23(26(27)28)18-19-24(25)29-20-16-14-10-8-6-4-2/h3,18-19,22H,1,4-17,20-21H2,2H3,(H,27,28).
What are the key properties of 4-octoxy-3-undec-10-enoxybenzoic acid?
4-octoxy-3-undec-10-enoxybenzoic acid has a molecular weight of 418.62 g/mol, XLogP of 7.81, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octoxy-3-undec-10-enoxybenzoic acid is sourced from PubChem (CID 43833889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).