3-decyl-4,5-bis(octoxycarbonyl)benzoic acid

C35H58O6 — CID 121392554

IUPAC3-decyl-4,5-bis(octoxycarbonyl)benzoic acid
SMILESCCCCCCCCCCc1cc(C(=O)O)cc(C(=O)OCCCCCCCC)c1C(=O)OCCCCCCCC
InChIInChI=1S/C35H58O6/c1-4-7-10-13-16-17-18-21-24-29-27-30(33(36)37)28-31(34(38)40-25-22-19-14-11-8-5-2)32(29)35(39)41-26-23-20-15-12-9-6-3/h27-28H,4-26H2,1-3H3,(H,36,37)
InChIKeyOQAXHCUMFYGGSQ-UHFFFAOYSA-N
MW574.84 g/mol
LogP10.10
Rot. Bonds26

About 3-decyl-4,5-bis(octoxycarbonyl)benzoic acid

3-decyl-4,5-bis(octoxycarbonyl)benzoic acid (PubChem CID 121392554) has the molecular formula C35H58O6 and a molecular weight of 574.84 g/mol. Its IUPAC name is 3-decyl-4,5-bis(octoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-decyl-4,5-bis(octoxycarbonyl)benzoic acid
PubChem CID121392554
Molecular FormulaC35H58O6
Molecular Weight574.84 g/mol
Exact Mass574.42
IUPAC Name3-decyl-4,5-bis(octoxycarbonyl)benzoic acid
SMILESCCCCCCCCCCc1cc(C(=O)O)cc(C(=O)OCCCCCCCC)c1C(=O)OCCCCCCCC
InChIInChI=1S/C35H58O6/c1-4-7-10-13-16-17-18-21-24-29-27-30(33(36)37)28-31(34(38)40-25-22-19-14-11-8-5-2)32(29)35(39)41-26-23-20-15-12-9-6-3/h27-28H,4-26H2,1-3H3,(H,36,37)
InChIKeyOQAXHCUMFYGGSQ-UHFFFAOYSA-N
XLogP10.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.84
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-heptoxycarbonyl-6-nonylterephthalic acid
CID 54226624
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
CID 174502167
2-heptadecylterephthalic acid
CID 19597057
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
2-octoxycarbonyl-3-octylbenzoic acid;pyrene
CID 174648073
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870

Frequently Asked Questions

What is the IUPAC name of 3-decyl-4,5-bis(octoxycarbonyl)benzoic acid?
The IUPAC name of 3-decyl-4,5-bis(octoxycarbonyl)benzoic acid (CID 121392554) is 3-decyl-4,5-bis(octoxycarbonyl)benzoic acid.
What is the SMILES notation for 3-decyl-4,5-bis(octoxycarbonyl)benzoic acid?
The canonical SMILES for 3-decyl-4,5-bis(octoxycarbonyl)benzoic acid is CCCCCCCCCCc1cc(C(=O)O)cc(C(=O)OCCCCCCCC)c1C(=O)OCCCCCCCC.
What is the InChIKey of 3-decyl-4,5-bis(octoxycarbonyl)benzoic acid?
The InChIKey is OQAXHCUMFYGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O6/c1-4-7-10-13-16-17-18-21-24-29-27-30(33(36)37)28-31(34(38)40-25-22-19-14-11-8-5-2)32(29)35(39)41-26-23-20-15-12-9-6-3/h27-28H,4-26H2,1-3H3,(H,36,37).
What are the key properties of 3-decyl-4,5-bis(octoxycarbonyl)benzoic acid?
3-decyl-4,5-bis(octoxycarbonyl)benzoic acid has a molecular weight of 574.84 g/mol, XLogP of 10.10, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-4,5-bis(octoxycarbonyl)benzoic acid is sourced from PubChem (CID 121392554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).