2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid

C20H36O4 — CID 141263030

IUPAC2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CC(C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C20H36O4/c1-4-6-7-11-16(10-5-2)14-15(3)24-20(23)18-13-9-8-12-17(18)19(21)22/h15-18H,4-14H2,1-3H3,(H,21,22)
InChIKeyBHOBZQQRFJAHAP-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.20
Rot. Bonds11

About 2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid

2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141263030) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141263030
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CC(C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C20H36O4/c1-4-6-7-11-16(10-5-2)14-15(3)24-20(23)18-13-9-8-12-17(18)19(21)22/h15-18H,4-14H2,1-3H3,(H,21,22)
InChIKeyBHOBZQQRFJAHAP-UHFFFAOYSA-N
XLogP5.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.20
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-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262598
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
2-(2-methyltetradecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69474441
2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471571
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262883

Frequently Asked Questions

What is the IUPAC name of 2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141263030) is 2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCC(CCC)CC(C)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is BHOBZQQRFJAHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-6-7-11-16(10-5-2)14-15(3)24-20(23)18-13-9-8-12-17(18)19(21)22/h15-18H,4-14H2,1-3H3,(H,21,22).
What are the key properties of 2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 340.50 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141263030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).