2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid

C19H34O4 — CID 141262598

IUPAC2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C19H34O4/c1-3-5-6-10-15(9-4-2)13-14-23-19(22)17-12-8-7-11-16(17)18(20)21/h15-17H,3-14H2,1-2H3,(H,20,21)
InChIKeyQKLICUOBEMTSFZ-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.81
Rot. Bonds11

About 2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid

2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262598) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262598
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C19H34O4/c1-3-5-6-10-15(9-4-2)13-14-23-19(22)17-12-8-7-11-16(17)18(20)21/h15-17H,3-14H2,1-2H3,(H,20,21)
InChIKeyQKLICUOBEMTSFZ-UHFFFAOYSA-N
XLogP4.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.81
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-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 66984031
1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983673
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262883
2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263030
1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983232
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129

Frequently Asked Questions

What is the IUPAC name of 2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262598) is 2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCC(CCC)CCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is QKLICUOBEMTSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-5-6-10-15(9-4-2)13-14-23-19(22)17-12-8-7-11-16(17)18(20)21/h15-17H,3-14H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid?
2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 326.48 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).