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

C18H32O4 — CID 66983836

IUPAC3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)COC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C18H32O4/c1-3-5-6-9-14(8-4-2)13-22-18(21)16-11-7-10-15(12-16)17(19)20/h14-16H,3-13H2,1-2H3,(H,19,20)
InChIKeyYNTKXJREVHGYNT-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.42
Rot. Bonds10

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

3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 66983836) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID66983836
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)COC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C18H32O4/c1-3-5-6-9-14(8-4-2)13-22-18(21)16-11-7-10-15(12-16)17(19)20/h14-16H,3-13H2,1-2H3,(H,19,20)
InChIKeyYNTKXJREVHGYNT-UHFFFAOYSA-N
XLogP4.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.42
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

3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66983795
3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 67386856
3-O-(9-methyldecyl) 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66984372
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262299
3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262687
3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 139562354
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262359
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262465

Frequently Asked Questions

What is the IUPAC name of 3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid (CID 66983836) is 3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCC(CCC)COC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is YNTKXJREVHGYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-5-6-9-14(8-4-2)13-22-18(21)16-11-7-10-15(12-16)17(19)20/h14-16H,3-13H2,1-2H3,(H,19,20).
What are the key properties of 3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid?
3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 312.45 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66983836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).