2-hexoxycarbonyl-6-hexylbenzoic acid

C20H30O4 — CID 67880160

IUPAC2-hexoxycarbonyl-6-hexylbenzoic acid
SMILESCCCCCCOC(=O)c1cccc(CCCCCC)c1C(=O)O
InChIInChI=1S/C20H30O4/c1-3-5-7-9-12-16-13-11-14-17(18(16)19(21)22)20(23)24-15-10-8-6-4-2/h11,13-14H,3-10,12,15H2,1-2H3,(H,21,22)
InChIKeyPWWCWBIPHNWDFX-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.24
Rot. Bonds12

About 2-hexoxycarbonyl-6-hexylbenzoic acid

2-hexoxycarbonyl-6-hexylbenzoic acid (PubChem CID 67880160) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-hexoxycarbonyl-6-hexylbenzoic acid.

Molecular Properties

Compound Name2-hexoxycarbonyl-6-hexylbenzoic acid
PubChem CID67880160
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-hexoxycarbonyl-6-hexylbenzoic acid
SMILESCCCCCCOC(=O)c1cccc(CCCCCC)c1C(=O)O
InChIInChI=1S/C20H30O4/c1-3-5-7-9-12-16-13-11-14-17(18(16)19(21)22)20(23)24-15-10-8-6-4-2/h11,13-14H,3-10,12,15H2,1-2H3,(H,21,22)
InChIKeyPWWCWBIPHNWDFX-UHFFFAOYSA-N
XLogP5.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.24
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

2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
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-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
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-hexoxycarbonyl-6-hexylbenzoic acid?
The IUPAC name of 2-hexoxycarbonyl-6-hexylbenzoic acid (CID 67880160) is 2-hexoxycarbonyl-6-hexylbenzoic acid.
What is the SMILES notation for 2-hexoxycarbonyl-6-hexylbenzoic acid?
The canonical SMILES for 2-hexoxycarbonyl-6-hexylbenzoic acid is CCCCCCOC(=O)c1cccc(CCCCCC)c1C(=O)O.
What is the InChIKey of 2-hexoxycarbonyl-6-hexylbenzoic acid?
The InChIKey is PWWCWBIPHNWDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-5-7-9-12-16-13-11-14-17(18(16)19(21)22)20(23)24-15-10-8-6-4-2/h11,13-14H,3-10,12,15H2,1-2H3,(H,21,22).
What are the key properties of 2-hexoxycarbonyl-6-hexylbenzoic acid?
2-hexoxycarbonyl-6-hexylbenzoic acid has a molecular weight of 334.46 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxycarbonyl-6-hexylbenzoic acid is sourced from PubChem (CID 67880160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).