2-octoxycarbonyl-6-tridecylbenzoic acid

C29H48O4 — CID 175315172

IUPAC2-octoxycarbonyl-6-tridecylbenzoic acid
SMILESCCCCCCCCCCCCCc1cccc(C(=O)OCCCCCCCC)c1C(=O)O
InChIInChI=1S/C29H48O4/c1-3-5-7-9-11-12-13-14-15-16-18-21-25-22-20-23-26(27(25)28(30)31)29(32)33-24-19-17-10-8-6-4-2/h20,22-23H,3-19,21,24H2,1-2H3,(H,30,31)
InChIKeyFRSBRBKUPGCYNK-UHFFFAOYSA-N
MW460.70 g/mol
LogP8.76
Rot. Bonds21

About 2-octoxycarbonyl-6-tridecylbenzoic acid

2-octoxycarbonyl-6-tridecylbenzoic acid (PubChem CID 175315172) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 2-octoxycarbonyl-6-tridecylbenzoic acid.

Molecular Properties

Compound Name2-octoxycarbonyl-6-tridecylbenzoic acid
PubChem CID175315172
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name2-octoxycarbonyl-6-tridecylbenzoic acid
SMILESCCCCCCCCCCCCCc1cccc(C(=O)OCCCCCCCC)c1C(=O)O
InChIInChI=1S/C29H48O4/c1-3-5-7-9-11-12-13-14-15-16-18-21-25-22-20-23-26(27(25)28(30)31)29(32)33-24-19-17-10-8-6-4-2/h20,22-23H,3-19,21,24H2,1-2H3,(H,30,31)
InChIKeyFRSBRBKUPGCYNK-UHFFFAOYSA-N
XLogP8.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 58.76
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

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CID 67880160
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
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CID 174817102
2-octoxycarbonyl-6-octylbenzoic acid;quinoline
CID 174950139
3-octoxycarbonylphthalic acid
CID 141109904
deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
CID 174502167
1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid
CID 174596145
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892

Frequently Asked Questions

What is the IUPAC name of 2-octoxycarbonyl-6-tridecylbenzoic acid?
The IUPAC name of 2-octoxycarbonyl-6-tridecylbenzoic acid (CID 175315172) is 2-octoxycarbonyl-6-tridecylbenzoic acid.
What is the SMILES notation for 2-octoxycarbonyl-6-tridecylbenzoic acid?
The canonical SMILES for 2-octoxycarbonyl-6-tridecylbenzoic acid is CCCCCCCCCCCCCc1cccc(C(=O)OCCCCCCCC)c1C(=O)O.
What is the InChIKey of 2-octoxycarbonyl-6-tridecylbenzoic acid?
The InChIKey is FRSBRBKUPGCYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-3-5-7-9-11-12-13-14-15-16-18-21-25-22-20-23-26(27(25)28(30)31)29(32)33-24-19-17-10-8-6-4-2/h20,22-23H,3-19,21,24H2,1-2H3,(H,30,31).
What are the key properties of 2-octoxycarbonyl-6-tridecylbenzoic acid?
2-octoxycarbonyl-6-tridecylbenzoic acid has a molecular weight of 460.70 g/mol, XLogP of 8.76, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxycarbonyl-6-tridecylbenzoic acid is sourced from PubChem (CID 175315172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).