dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate

C30H58O2 — CID 71014506

IUPACdodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCC(CCCC(C)CCCC(C)C)C1
InChIInChI=1S/C30H58O2/c1-5-6-7-8-9-10-11-12-13-14-24-32-30(31)29-23-17-22-28(25-29)21-16-20-27(4)19-15-18-26(2)3/h26-29H,5-25H2,1-4H3
InChIKeyOVWGWDFMHCRHJB-UHFFFAOYSA-N
MW450.79 g/mol
LogP9.89
Rot. Bonds20

About dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate

dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate (PubChem CID 71014506) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namedodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
PubChem CID71014506
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Namedodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCC(CCCC(C)CCCC(C)C)C1
InChIInChI=1S/C30H58O2/c1-5-6-7-8-9-10-11-12-13-14-24-32-30(31)29-23-17-22-28(25-29)21-16-20-27(4)19-15-18-26(2)3/h26-29H,5-25H2,1-4H3
InChIKeyOVWGWDFMHCRHJB-UHFFFAOYSA-N
XLogP9.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
3-O-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
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-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313
3-O-hexyl 1-O-(5-methylhexyl) cyclohexane-1,3-dicarboxylate
CID 66983874
1-O-(4-methylpentyl) 3-O-nonyl cyclohexane-1,3-dicarboxylate
CID 66983953
1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
CID 90824609
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

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate?
The IUPAC name of dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate (CID 71014506) is dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate.
What is the SMILES notation for dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate?
The canonical SMILES for dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate is CCCCCCCCCCCCOC(=O)C1CCCC(CCCC(C)CCCC(C)C)C1.
What is the InChIKey of dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate?
The InChIKey is OVWGWDFMHCRHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2/c1-5-6-7-8-9-10-11-12-13-14-24-32-30(31)29-23-17-22-28(25-29)21-16-20-27(4)19-15-18-26(2)3/h26-29H,5-25H2,1-4H3.
What are the key properties of dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate?
dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate has a molecular weight of 450.79 g/mol, XLogP of 9.89, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 71014506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).