3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate

C26H48O4 — CID 66984313

IUPAC3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCCCC(C)C)C1
InChIInChI=1S/C26H48O4/c1-4-5-6-10-13-19-29-25(27)23-17-15-18-24(21-23)26(28)30-20-14-11-8-7-9-12-16-22(2)3/h22-24H,4-21H2,1-3H3
InChIKeyALXHMMVWHDNPKE-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.24
Rot. Bonds17

About 3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate

3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate (PubChem CID 66984313) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
PubChem CID66984313
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCCCC(C)C)C1
InChIInChI=1S/C26H48O4/c1-4-5-6-10-13-19-29-25(27)23-17-15-18-24(21-23)26(28)30-20-14-11-8-7-9-12-16-22(2)3/h22-24H,4-21H2,1-3H3
InChIKeyALXHMMVWHDNPKE-UHFFFAOYSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.24
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-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844
1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90907344
1-O-(6-methylheptyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984365
3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate
CID 90786566
3-O-hexyl 1-O-(5-methylhexyl) cyclohexane-1,3-dicarboxylate
CID 66983874
1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
CID 90824609
1-O-(4-methylpentyl) 3-O-nonyl cyclohexane-1,3-dicarboxylate
CID 66983953
3-O-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867
3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66984409
1-O-(9-methyldecyl) 3-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983354
3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91407609

Frequently Asked Questions

What is the IUPAC name of 3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate (CID 66984313) is 3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate is CCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCCCC(C)C)C1.
What is the InChIKey of 3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is ALXHMMVWHDNPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-4-5-6-10-13-19-29-25(27)23-17-15-18-24(21-23)26(28)30-20-14-11-8-7-9-12-16-22(2)3/h22-24H,4-21H2,1-3H3.
What are the key properties of 3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate?
3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 424.67 g/mol, XLogP of 7.24, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66984313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).