2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate

C27H50O4 — CID 66983243

IUPAC2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC
InChIInChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-15-19-23-31-27(29)25-21-17-16-20-24(25)26(28)30-22-18-14-8-6-4-2/h24-25H,3-23H2,1-2H3
InChIKeyPMNZGLYDBZQMKA-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.77
Rot. Bonds19

About 2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate

2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate (PubChem CID 66983243) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
PubChem CID66983243
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC
InChIInChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-15-19-23-31-27(29)25-21-17-16-20-24(25)26(28)30-22-18-14-8-6-4-2/h24-25H,3-23H2,1-2H3
InChIKeyPMNZGLYDBZQMKA-UHFFFAOYSA-N
XLogP7.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.77
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

dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 91721777
2-O-(2-chloroethyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 91722283
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
CID 139880167
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
CID 66983826
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566

Frequently Asked Questions

What is the IUPAC name of 2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate (CID 66983243) is 2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate is CCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC.
What is the InChIKey of 2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate?
The InChIKey is PMNZGLYDBZQMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-15-19-23-31-27(29)25-21-17-16-20-24(25)26(28)30-22-18-14-8-6-4-2/h24-25H,3-23H2,1-2H3.
What are the key properties of 2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate?
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate has a molecular weight of 438.69 g/mol, XLogP of 7.77, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66983243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).