3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol

C22H42O6 — CID 66984416

IUPAC3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
SMILESCCCCCCCCCCCCOC(=O)C1CCCC(C(=O)O)C1.OCCO
InChIInChI=1S/C20H36O4.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-15-24-20(23)18-14-12-13-17(16-18)19(21)22;3-1-2-4/h17-18H,2-16H2,1H3,(H,21,22);3-4H,1-2H2
InChIKeyHNZHCCAMFYCOAF-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.31
Rot. Bonds14

About 3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol

3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol (PubChem CID 66984416) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is 3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol.

Molecular Properties

Compound Name3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
PubChem CID66984416
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
SMILESCCCCCCCCCCCCOC(=O)C1CCCC(C(=O)O)C1.OCCO
InChIInChI=1S/C20H36O4.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-15-24-20(23)18-14-12-13-17(16-18)19(21)22;3-1-2-4/h17-18H,2-16H2,1H3,(H,21,22);3-4H,1-2H2
InChIKeyHNZHCCAMFYCOAF-UHFFFAOYSA-N
XLogP4.31
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984420
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
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
dodecyl 3-hydroxycyclohexane-1-carboxylate
CID 71033477
3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313

Frequently Asked Questions

What is the IUPAC name of 3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol?
The IUPAC name of 3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol (CID 66984416) is 3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol.
What is the SMILES notation for 3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol?
The canonical SMILES for 3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol is CCCCCCCCCCCCOC(=O)C1CCCC(C(=O)O)C1.OCCO.
What is the InChIKey of 3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol?
The InChIKey is HNZHCCAMFYCOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-15-24-20(23)18-14-12-13-17(16-18)19(21)22;3-1-2-4/h17-18H,2-16H2,1H3,(H,21,22);3-4H,1-2H2.
What are the key properties of 3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol?
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol has a molecular weight of 402.57 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol is sourced from PubChem (CID 66984416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).