1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate

C24H44O4 — CID 122459033

IUPAC1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCC)CCCCC1
InChIInChI=1S/C24H44O4/c1-3-5-7-9-10-12-17-21-28-23(26)24(18-14-13-15-19-24)22(25)27-20-16-11-8-6-4-2/h3-21H2,1-2H3
InChIKeyPLBJSIFFFPCOKX-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.74
Rot. Bonds16

About 1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate

1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate (PubChem CID 122459033) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
PubChem CID122459033
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCC)CCCCC1
InChIInChI=1S/C24H44O4/c1-3-5-7-9-10-12-17-21-28-23(26)24(18-14-13-15-19-24)22(25)27-20-16-11-8-6-4-2/h3-21H2,1-2H3
InChIKeyPLBJSIFFFPCOKX-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864
bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate
CID 121388128
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734431
nonyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734591

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate?
The IUPAC name of 1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate (CID 122459033) is 1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate?
The canonical SMILES for 1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate is CCCCCCCCCOC(=O)C1(C(=O)OCCCCCCC)CCCCC1.
What is the InChIKey of 1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate?
The InChIKey is PLBJSIFFFPCOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-9-10-12-17-21-28-23(26)24(18-14-13-15-19-24)22(25)27-20-16-11-8-6-4-2/h3-21H2,1-2H3.
What are the key properties of 1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate?
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate has a molecular weight of 396.61 g/mol, XLogP of 6.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 122459033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).