2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid

C20H36O5 — CID 66984031

IUPAC2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)COCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C20H36O5/c1-3-5-6-10-16(9-4-2)15-24-13-14-25-20(23)18-12-8-7-11-17(18)19(21)22/h16-18H,3-15H2,1-2H3,(H,21,22)
InChIKeyNRDYTJAKXNVRHV-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.43
Rot. Bonds13

About 2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid

2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 66984031) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID66984031
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)COCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C20H36O5/c1-3-5-6-10-16(9-4-2)15-24-13-14-25-20(23)18-12-8-7-11-17(18)19(21)22/h16-18H,3-15H2,1-2H3,(H,21,22)
InChIKeyNRDYTJAKXNVRHV-UHFFFAOYSA-N
XLogP4.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983673
1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983232
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263030
2-(2-methyl-4-propylnonan-2-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262883
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
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
3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 66984031) is 2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid is CCCCCC(CCC)COCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is NRDYTJAKXNVRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-3-5-6-10-16(9-4-2)15-24-13-14-25-20(23)18-12-8-7-11-17(18)19(21)22/h16-18H,3-15H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 356.50 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66984031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).