2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid

C29H48O4 — CID 159122712

IUPAC2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)CCCCCCCCCCCCCCCc1cccc(C(=O)OC(C)C)c1C(=O)O
InChIInChI=1S/C29H48O4/c1-23(2)19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-25-21-18-22-26(27(25)28(30)31)29(32)33-24(3)4/h18,21-24H,5-17,19-20H2,1-4H3,(H,30,31)
InChIKeyKFWXWFAZISFSAA-UHFFFAOYSA-N
MW460.70 g/mol
LogP8.61
Rot. Bonds19

About 2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid

2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid (PubChem CID 159122712) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
PubChem CID159122712
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)CCCCCCCCCCCCCCCc1cccc(C(=O)OC(C)C)c1C(=O)O
InChIInChI=1S/C29H48O4/c1-23(2)19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-25-21-18-22-26(27(25)28(30)31)29(32)33-24(3)4/h18,21-24H,5-17,19-20H2,1-4H3,(H,30,31)
InChIKeyKFWXWFAZISFSAA-UHFFFAOYSA-N
XLogP8.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 58.61
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-octyl-6-propan-2-yloxycarbonylbenzoic acid
CID 160654067
3-(11-methyldodecyl)phthalic acid
CID 69475876
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
2-(6-methylheptyl)benzoic acid
CID 23133407
2-(5-methylhexyl)benzoic acid
CID 122392323
zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
CID 67892573
3-(6-ethyloctyl)phthalic acid
CID 175548191
3-(5-methylhexyl)phthalate
CID 57355873
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160

Frequently Asked Questions

What is the IUPAC name of 2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid?
The IUPAC name of 2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid (CID 159122712) is 2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid.
What is the SMILES notation for 2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid?
The canonical SMILES for 2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid is CC(C)CCCCCCCCCCCCCCCc1cccc(C(=O)OC(C)C)c1C(=O)O.
What is the InChIKey of 2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid?
The InChIKey is KFWXWFAZISFSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-23(2)19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-25-21-18-22-26(27(25)28(30)31)29(32)33-24(3)4/h18,21-24H,5-17,19-20H2,1-4H3,(H,30,31).
What are the key properties of 2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid?
2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid has a molecular weight of 460.70 g/mol, XLogP of 8.61, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid is sourced from PubChem (CID 159122712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).