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

C22H40O5 — CID 66984420

IUPAC3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCOCCOC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C22H40O5/c1-2-3-4-5-6-7-8-9-10-11-15-26-16-17-27-22(25)20-14-12-13-19(18-20)21(23)24/h19-20H,2-18H2,1H3,(H,23,24)
InChIKeyWBBGBSJFYNKDFD-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.36
Rot. Bonds16

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

3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 66984420) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is 3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID66984420
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCOCCOC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C22H40O5/c1-2-3-4-5-6-7-8-9-10-11-15-26-16-17-27-22(25)20-14-12-13-19(18-20)21(23)24/h19-20H,2-18H2,1H3,(H,23,24)
InChIKeyWBBGBSJFYNKDFD-UHFFFAOYSA-N
XLogP5.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.36
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

3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 150741922
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930
2-butoxyethyl 3-aminocyclohexane-1-carboxylate
CID 55148657
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
dodecyl 3-hydroxycyclohexane-1-carboxylate
CID 71033477

Frequently Asked Questions

What is the IUPAC name of 3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid (CID 66984420) is 3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCCOCCOC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is WBBGBSJFYNKDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5/c1-2-3-4-5-6-7-8-9-10-11-15-26-16-17-27-22(25)20-14-12-13-19(18-20)21(23)24/h19-20H,2-18H2,1H3,(H,23,24).
What are the key properties of 3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid?
3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 384.56 g/mol, XLogP of 5.36, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66984420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).