ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid

C22H42O6 — CID 174499300

IUPACethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1.OCCO
InChIInChI=1S/C20H36O4.C2H6O2/c1-16(2)10-8-6-4-3-5-7-9-15-24-20(23)18-13-11-17(12-14-18)19(21)22;3-1-2-4/h16-18H,3-15H2,1-2H3,(H,21,22);3-4H,1-2H2
InChIKeyKLDJIJVISWXRIE-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.17
Rot. Bonds13

About ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid

ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 174499300) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nameethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID174499300
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Nameethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1.OCCO
InChIInChI=1S/C20H36O4.C2H6O2/c1-16(2)10-8-6-4-3-5-7-9-15-24-20(23)18-13-11-17(12-14-18)19(21)22;3-1-2-4/h16-18H,3-15H2,1-2H3,(H,21,22);3-4H,1-2H2
InChIKeyKLDJIJVISWXRIE-UHFFFAOYSA-N
XLogP4.17
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate
CID 90953819
4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983668
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
4-methylpentyl cyclopropanecarboxylate
CID 550148
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262571

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid (CID 174499300) is ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1.OCCO.
What is the InChIKey of ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is KLDJIJVISWXRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4.C2H6O2/c1-16(2)10-8-6-4-3-5-7-9-15-24-20(23)18-13-11-17(12-14-18)19(21)22;3-1-2-4/h16-18H,3-15H2,1-2H3,(H,21,22);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid?
ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 402.57 g/mol, XLogP of 4.17, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174499300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).