2-octyl-6-propan-2-yloxycarbonylbenzoic acid

C19H28O4 — CID 160654067

IUPAC2-octyl-6-propan-2-yloxycarbonylbenzoic acid
SMILESCCCCCCCCc1cccc(C(=O)OC(C)C)c1C(=O)O
InChIInChI=1S/C19H28O4/c1-4-5-6-7-8-9-11-15-12-10-13-16(17(15)18(20)21)19(22)23-14(2)3/h10,12-14H,4-9,11H2,1-3H3,(H,20,21)
InChIKeyRKUSPMDDFOXAHV-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.85
Rot. Bonds10

About 2-octyl-6-propan-2-yloxycarbonylbenzoic acid

2-octyl-6-propan-2-yloxycarbonylbenzoic acid (PubChem CID 160654067) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-octyl-6-propan-2-yloxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-octyl-6-propan-2-yloxycarbonylbenzoic acid
PubChem CID160654067
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-octyl-6-propan-2-yloxycarbonylbenzoic acid
SMILESCCCCCCCCc1cccc(C(=O)OC(C)C)c1C(=O)O
InChIInChI=1S/C19H28O4/c1-4-5-6-7-8-9-11-15-12-10-13-16(17(15)18(20)21)19(22)23-14(2)3/h10,12-14H,4-9,11H2,1-3H3,(H,20,21)
InChIKeyRKUSPMDDFOXAHV-UHFFFAOYSA-N
XLogP4.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.85
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-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
CID 159122712
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
3-butylphthalic acid;hydrate
CID 174841186

Frequently Asked Questions

What is the IUPAC name of 2-octyl-6-propan-2-yloxycarbonylbenzoic acid?
The IUPAC name of 2-octyl-6-propan-2-yloxycarbonylbenzoic acid (CID 160654067) is 2-octyl-6-propan-2-yloxycarbonylbenzoic acid.
What is the SMILES notation for 2-octyl-6-propan-2-yloxycarbonylbenzoic acid?
The canonical SMILES for 2-octyl-6-propan-2-yloxycarbonylbenzoic acid is CCCCCCCCc1cccc(C(=O)OC(C)C)c1C(=O)O.
What is the InChIKey of 2-octyl-6-propan-2-yloxycarbonylbenzoic acid?
The InChIKey is RKUSPMDDFOXAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-5-6-7-8-9-11-15-12-10-13-16(17(15)18(20)21)19(22)23-14(2)3/h10,12-14H,4-9,11H2,1-3H3,(H,20,21).
What are the key properties of 2-octyl-6-propan-2-yloxycarbonylbenzoic acid?
2-octyl-6-propan-2-yloxycarbonylbenzoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-6-propan-2-yloxycarbonylbenzoic acid is sourced from PubChem (CID 160654067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).