3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid

C25H34O7 — CID 175148348

IUPAC3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H34O7/c1-2-3-4-5-6-7-10-16-31-24(29)20-14-8-9-15-21(20)25(30)32-23(28)19-13-11-12-18(17-19)22(26)27/h11-13,17,20-21H,2-10,14-16H2,1H3,(H,26,27)
InChIKeyJZEFITLJQJRQAB-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.17
Rot. Bonds12

About 3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid

3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid (PubChem CID 175148348) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid
PubChem CID175148348
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H34O7/c1-2-3-4-5-6-7-10-16-31-24(29)20-14-8-9-15-21(20)25(30)32-23(28)19-13-11-12-18(17-19)22(26)27/h11-13,17,20-21H,2-10,14-16H2,1H3,(H,26,27)
InChIKeyJZEFITLJQJRQAB-UHFFFAOYSA-N
XLogP5.17
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91724426
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796

Frequently Asked Questions

What is the IUPAC name of 3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid?
The IUPAC name of 3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid (CID 175148348) is 3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid.
What is the SMILES notation for 3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid?
The canonical SMILES for 3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid is CCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid?
The InChIKey is JZEFITLJQJRQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O7/c1-2-3-4-5-6-7-10-16-31-24(29)20-14-8-9-15-21(20)25(30)32-23(28)19-13-11-12-18(17-19)22(26)27/h11-13,17,20-21H,2-10,14-16H2,1H3,(H,26,27).
What are the key properties of 3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid?
3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid has a molecular weight of 446.54 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid is sourced from PubChem (CID 175148348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).