dioctyl 1-methylcyclohexane-1,2-dicarboxylate

C25H46O4 — CID 20552029

IUPACdioctyl 1-methylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCCCC1(C)C(=O)OCCCCCCCC
InChIInChI=1S/C25H46O4/c1-4-6-8-10-12-16-20-28-23(26)22-18-14-15-19-25(22,3)24(27)29-21-17-13-11-9-7-5-2/h22H,4-21H2,1-3H3
InChIKeyNSTQBBLISXXLSM-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.99
Rot. Bonds16

About dioctyl 1-methylcyclohexane-1,2-dicarboxylate

dioctyl 1-methylcyclohexane-1,2-dicarboxylate (PubChem CID 20552029) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is dioctyl 1-methylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl 1-methylcyclohexane-1,2-dicarboxylate
PubChem CID20552029
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namedioctyl 1-methylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCCCC1(C)C(=O)OCCCCCCCC
InChIInChI=1S/C25H46O4/c1-4-6-8-10-12-16-20-28-23(26)22-18-14-15-19-25(22,3)24(27)29-21-17-13-11-9-7-5-2/h22H,4-21H2,1-3H3
InChIKeyNSTQBBLISXXLSM-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.99
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

2-O-dodecyl 1-O-nonyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499313
2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174485179
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 101310518
diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 101310561
didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate
CID 101310607
nonyl cyclopentanecarboxylate
CID 575427
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239

Frequently Asked Questions

What is the IUPAC name of dioctyl 1-methylcyclohexane-1,2-dicarboxylate?
The IUPAC name of dioctyl 1-methylcyclohexane-1,2-dicarboxylate (CID 20552029) is dioctyl 1-methylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dioctyl 1-methylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for dioctyl 1-methylcyclohexane-1,2-dicarboxylate is CCCCCCCCOC(=O)C1CCCCC1(C)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 1-methylcyclohexane-1,2-dicarboxylate?
The InChIKey is NSTQBBLISXXLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-6-8-10-12-16-20-28-23(26)22-18-14-15-19-25(22,3)24(27)29-21-17-13-11-9-7-5-2/h22H,4-21H2,1-3H3.
What are the key properties of dioctyl 1-methylcyclohexane-1,2-dicarboxylate?
dioctyl 1-methylcyclohexane-1,2-dicarboxylate has a molecular weight of 410.64 g/mol, XLogP of 6.99, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 1-methylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 20552029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).