4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate

C22H40O4 — CID 90870155

IUPAC4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCC(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-17-25-21(23)19-13-15-20(16-14-19)22(24)26-18(2)3/h18-20H,4-17H2,1-3H3
InChIKeyBKQDIMNEBKDYON-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.82
Rot. Bonds13

About 4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate

4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate (PubChem CID 90870155) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
PubChem CID90870155
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCC(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-17-25-21(23)19-13-15-20(16-14-19)22(24)26-18(2)3/h18-20H,4-17H2,1-3H3
InChIKeyBKQDIMNEBKDYON-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate 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

4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
CID 91412233
3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate
CID 66984024
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
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
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
nonyl cyclopentanecarboxylate
CID 575427

Frequently Asked Questions

What is the IUPAC name of 4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate (CID 90870155) is 4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate is CCCCCCCCCCCOC(=O)C1CCC(C(=O)OC(C)C)CC1.
What is the InChIKey of 4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate?
The InChIKey is BKQDIMNEBKDYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-17-25-21(23)19-13-15-20(16-14-19)22(24)26-18(2)3/h18-20H,4-17H2,1-3H3.
What are the key properties of 4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate?
4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate has a molecular weight of 368.56 g/mol, XLogP of 5.82, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 90870155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).