3,4-di(tridecoxy)benzoic acid

C33H58O4 — CID 66940296

IUPAC3,4-di(tridecoxy)benzoic acid
SMILESCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1OCCCCCCCCCCCCC
InChIInChI=1S/C33H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-36-31-26-25-30(33(34)35)29-32(31)37-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29H,3-24,27-28H2,1-2H3,(H,34,35)
InChIKeyQYCNYTMWMNOULU-UHFFFAOYSA-N
MW518.82 g/mol
LogP10.76
Rot. Bonds27

About 3,4-di(tridecoxy)benzoic acid

3,4-di(tridecoxy)benzoic acid (PubChem CID 66940296) has the molecular formula C33H58O4 and a molecular weight of 518.82 g/mol. Its IUPAC name is 3,4-di(tridecoxy)benzoic acid.

Molecular Properties

Compound Name3,4-di(tridecoxy)benzoic acid
PubChem CID66940296
Molecular FormulaC33H58O4
Molecular Weight518.82 g/mol
Exact Mass518.43
IUPAC Name3,4-di(tridecoxy)benzoic acid
SMILESCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1OCCCCCCCCCCCCC
InChIInChI=1S/C33H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-36-31-26-25-30(33(34)35)29-32(31)37-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29H,3-24,27-28H2,1-2H3,(H,34,35)
InChIKeyQYCNYTMWMNOULU-UHFFFAOYSA-N
XLogP10.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
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
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-octadecoxyterephthalic acid
CID 142668937
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
2-pentoxyterephthalic acid
CID 86182031
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475

Frequently Asked Questions

What is the IUPAC name of 3,4-di(tridecoxy)benzoic acid?
The IUPAC name of 3,4-di(tridecoxy)benzoic acid (CID 66940296) is 3,4-di(tridecoxy)benzoic acid.
What is the SMILES notation for 3,4-di(tridecoxy)benzoic acid?
The canonical SMILES for 3,4-di(tridecoxy)benzoic acid is CCCCCCCCCCCCCOc1ccc(C(=O)O)cc1OCCCCCCCCCCCCC.
What is the InChIKey of 3,4-di(tridecoxy)benzoic acid?
The InChIKey is QYCNYTMWMNOULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-36-31-26-25-30(33(34)35)29-32(31)37-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29H,3-24,27-28H2,1-2H3,(H,34,35).
What are the key properties of 3,4-di(tridecoxy)benzoic acid?
3,4-di(tridecoxy)benzoic acid has a molecular weight of 518.82 g/mol, XLogP of 10.76, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(tridecoxy)benzoic acid is sourced from PubChem (CID 66940296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).