2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid

C21H38O4 — CID 141262883

IUPAC2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CC(C)(C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C21H38O4/c1-5-7-8-12-16(11-6-2)15-21(3,4)25-20(24)18-14-10-9-13-17(18)19(22)23/h16-18H,5-15H2,1-4H3,(H,22,23)
InChIKeyFGTQMSOPMXKOPG-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.59
Rot. Bonds11

About 2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid

2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262883) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262883
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CC(C)(C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C21H38O4/c1-5-7-8-12-16(11-6-2)15-21(3,4)25-20(24)18-14-10-9-13-17(18)19(22)23/h16-18H,5-15H2,1-4H3,(H,22,23)
InChIKeyFGTQMSOPMXKOPG-UHFFFAOYSA-N
XLogP5.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.59
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-(2-methylhexan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262655
2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263030
2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 66984031
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473641
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-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69472547
1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983673

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid (CID 141262883) is 2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid is CCCCCC(CCC)CC(C)(C)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is FGTQMSOPMXKOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-7-8-12-16(11-6-2)15-21(3,4)25-20(24)18-14-10-9-13-17(18)19(22)23/h16-18H,5-15H2,1-4H3,(H,22,23).
What are the key properties of 2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid?
2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 354.53 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).