dioctyl 3-methylcyclohexene-1,2-dicarboxylate

C25H44O4 — CID 71443857

IUPACdioctyl 3-methylcyclohexene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C(C)CCC1
InChIInChI=1S/C25H44O4/c1-4-6-8-10-12-14-19-28-24(26)22-18-16-17-21(3)23(22)25(27)29-20-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3
InChIKeyVHJZXYXPDBECSF-UHFFFAOYSA-N
MW408.62 g/mol
LogP6.91
Rot. Bonds16

About dioctyl 3-methylcyclohexene-1,2-dicarboxylate

dioctyl 3-methylcyclohexene-1,2-dicarboxylate (PubChem CID 71443857) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is dioctyl 3-methylcyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl 3-methylcyclohexene-1,2-dicarboxylate
PubChem CID71443857
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Namedioctyl 3-methylcyclohexene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C(C)CCC1
InChIInChI=1S/C25H44O4/c1-4-6-8-10-12-14-19-28-24(26)22-18-16-17-21(3)23(22)25(27)29-20-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3
InChIKeyVHJZXYXPDBECSF-UHFFFAOYSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.91
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

(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Phytyl laurate
CID 24837746
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Carvyl palmitate
CID 73425517
(4S,10R)-10-Ethyl-5,9,10,11-tetrahydro-4-propyl-1H-cyclonona(1,2-c:5,6-c')difuran-1,3,6,8(4H)-tetrone
CID 164723
Phytyl oleate
CID 13773158
Phytyl myristate
CID 14486554
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
Phytyl decanoate
CID 140471960
Dimethyl 2-cyclohexyl-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
CID 15833735
Dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304405
Officinoic acid A
CID 53355804

Frequently Asked Questions

What is the IUPAC name of dioctyl 3-methylcyclohexene-1,2-dicarboxylate?
The IUPAC name of dioctyl 3-methylcyclohexene-1,2-dicarboxylate (CID 71443857) is dioctyl 3-methylcyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dioctyl 3-methylcyclohexene-1,2-dicarboxylate?
The canonical SMILES for dioctyl 3-methylcyclohexene-1,2-dicarboxylate is CCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C(C)CCC1.
What is the InChIKey of dioctyl 3-methylcyclohexene-1,2-dicarboxylate?
The InChIKey is VHJZXYXPDBECSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-4-6-8-10-12-14-19-28-24(26)22-18-16-17-21(3)23(22)25(27)29-20-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3.
What are the key properties of dioctyl 3-methylcyclohexene-1,2-dicarboxylate?
dioctyl 3-methylcyclohexene-1,2-dicarboxylate has a molecular weight of 408.62 g/mol, XLogP of 6.91, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 3-methylcyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 71443857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).