3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate

C26H48O4 — CID 90979250

IUPAC3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCC)C1
InChIInChI=1S/C26H48O4/c1-3-5-7-8-9-10-11-12-13-14-16-21-30-26(28)24-19-17-18-23(22-24)25(27)29-20-15-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyHKTRFENQOGSMGF-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.38
Rot. Bonds18

About 3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate

3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate (PubChem CID 90979250) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
PubChem CID90979250
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCC)C1
InChIInChI=1S/C26H48O4/c1-3-5-7-8-9-10-11-12-13-14-16-21-30-26(28)24-19-17-18-23(22-24)25(27)29-20-15-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyHKTRFENQOGSMGF-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.38
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

3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 150741922
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
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
3-O-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844
1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90907344

Frequently Asked Questions

What is the IUPAC name of 3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate (CID 90979250) is 3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate is CCCCCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCC)C1.
What is the InChIKey of 3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate?
The InChIKey is HKTRFENQOGSMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-7-8-9-10-11-12-13-14-16-21-30-26(28)24-19-17-18-23(22-24)25(27)29-20-15-6-4-2/h23-24H,3-22H2,1-2H3.
What are the key properties of 3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate?
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate has a molecular weight of 424.67 g/mol, XLogP of 7.38, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 90979250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).