3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid

C22H30O8 — CID 69054041

IUPAC3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid
SMILESCC(C)C(OC(=O)c1cccc(C(=O)O)c1)C(C)(C)COC(=O)CCCCC(=O)O
InChIInChI=1S/C22H30O8/c1-14(2)19(30-21(28)16-9-7-8-15(12-16)20(26)27)22(3,4)13-29-18(25)11-6-5-10-17(23)24/h7-9,12,14,19H,5-6,10-11,13H2,1-4H3,(H,23,24)(H,26,27)
InChIKeyWJWAGZWUXCUTIP-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.78
Rot. Bonds12

About 3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid

3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid (PubChem CID 69054041) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid
PubChem CID69054041
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid
SMILESCC(C)C(OC(=O)c1cccc(C(=O)O)c1)C(C)(C)COC(=O)CCCCC(=O)O
InChIInChI=1S/C22H30O8/c1-14(2)19(30-21(28)16-9-7-8-15(12-16)20(26)27)22(3,4)13-29-18(25)11-6-5-10-17(23)24/h7-9,12,14,19H,5-6,10-11,13H2,1-4H3,(H,23,24)(H,26,27)
InChIKeyWJWAGZWUXCUTIP-UHFFFAOYSA-N
XLogP3.78
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol
CID 6455878
(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
CID 91382108
6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
CID 118209037
bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
CID 67882160
3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid
CID 174675911
6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174407669
benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol
CID 170852140
6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174779592
benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid
CID 175322023
benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol
CID 67386946
3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid
CID 174519149
16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
CID 67306887

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid?
The IUPAC name of 3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid (CID 69054041) is 3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid.
What is the SMILES notation for 3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid?
The canonical SMILES for 3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid is CC(C)C(OC(=O)c1cccc(C(=O)O)c1)C(C)(C)COC(=O)CCCCC(=O)O.
What is the InChIKey of 3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid?
The InChIKey is WJWAGZWUXCUTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8/c1-14(2)19(30-21(28)16-9-7-8-15(12-16)20(26)27)22(3,4)13-29-18(25)11-6-5-10-17(23)24/h7-9,12,14,19H,5-6,10-11,13H2,1-4H3,(H,23,24)(H,26,27).
What are the key properties of 3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid?
3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid has a molecular weight of 422.47 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid is sourced from PubChem (CID 69054041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).