1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate

C24H42O4 — CID 66984479

IUPAC1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCC(C(=O)OC2CCCCC2)C1
InChIInChI=1S/C24H42O4/c1-2-3-4-5-6-7-8-12-18-27-23(25)20-14-13-15-21(19-20)24(26)28-22-16-10-9-11-17-22/h20-22H,2-19H2,1H3
InChIKeyUHAFMEIGGPHUBL-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.35
Rot. Bonds12

About 1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate

1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate (PubChem CID 66984479) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
PubChem CID66984479
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCC(C(=O)OC2CCCCC2)C1
InChIInChI=1S/C24H42O4/c1-2-3-4-5-6-7-8-12-18-27-23(25)20-14-13-15-21(19-20)24(26)28-22-16-10-9-11-17-22/h20-22H,2-19H2,1H3
InChIKeyUHAFMEIGGPHUBL-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 150741922
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
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
nonyl cyclopentanecarboxylate
CID 575427
dodecyl 3-hydroxycyclohexane-1-carboxylate
CID 71033477
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313
3-O-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844

Frequently Asked Questions

What is the IUPAC name of 1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate?
The IUPAC name of 1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate (CID 66984479) is 1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate is CCCCCCCCCCOC(=O)C1CCCC(C(=O)OC2CCCCC2)C1.
What is the InChIKey of 1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate?
The InChIKey is UHAFMEIGGPHUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-2-3-4-5-6-7-8-12-18-27-23(25)20-14-13-15-21(19-20)24(26)28-22-16-10-9-11-17-22/h20-22H,2-19H2,1H3.
What are the key properties of 1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate?
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate has a molecular weight of 394.60 g/mol, XLogP of 6.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66984479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).