dioctyl 2-cyclohexylidenebutanedioate

C26H46O4 — CID 21304251

IUPACdioctyl 2-cyclohexylidenebutanedioate
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)=C1CCCCC1
InChIInChI=1S/C26H46O4/c1-3-5-7-9-11-16-20-29-25(27)22-24(23-18-14-13-15-19-23)26(28)30-21-17-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyGGVRRZMHYHGNFC-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.44
Rot. Bonds17

About dioctyl 2-cyclohexylidenebutanedioate

dioctyl 2-cyclohexylidenebutanedioate (PubChem CID 21304251) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is dioctyl 2-cyclohexylidenebutanedioate.

Molecular Properties

Compound Namedioctyl 2-cyclohexylidenebutanedioate
PubChem CID21304251
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namedioctyl 2-cyclohexylidenebutanedioate
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)=C1CCCCC1
InChIInChI=1S/C26H46O4/c1-3-5-7-9-11-16-20-29-25(27)22-24(23-18-14-13-15-19-23)26(28)30-21-17-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyGGVRRZMHYHGNFC-UHFFFAOYSA-N
XLogP7.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Skeletocutin C
CID 146682756
Skeletocutin D
CID 146682757
Diethyl 2-cyclohexylidenebutanedioate
CID 14250163
1-Propene-1,3-tricarboxylic acid, tris(1-methylheptyl) ester
CID 5354177
1-Cyclohexene-1,2-dicarboxylic acid, dioctyl ester
CID 15014795
Dibutyl cyclohex-1-ene-1,2-dicarboxylate
CID 289821
Succinic acid, cyclohexylmethyl (2-methylcyclohex-1-en-1-yl)methyl ester
CID 91704239
Succinic acid, hept-2-yl (2-methylcyclohex-1-en-1-yl)methyl ester
CID 91704261
Succinic acid, 2-ethylhexyl (2-methylcyclohex-1-en-1-yl)methyl ester
CID 91704262
Dinonyl cyclohexene-1,2-dicarboxylate
CID 101298196
Butyl lauryl stearyl methacrylate
CID 129819057
diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate
CID 135017370

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-cyclohexylidenebutanedioate?
The IUPAC name of dioctyl 2-cyclohexylidenebutanedioate (CID 21304251) is dioctyl 2-cyclohexylidenebutanedioate.
What is the SMILES notation for dioctyl 2-cyclohexylidenebutanedioate?
The canonical SMILES for dioctyl 2-cyclohexylidenebutanedioate is CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)=C1CCCCC1.
What is the InChIKey of dioctyl 2-cyclohexylidenebutanedioate?
The InChIKey is GGVRRZMHYHGNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-7-9-11-16-20-29-25(27)22-24(23-18-14-13-15-19-23)26(28)30-21-17-12-10-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of dioctyl 2-cyclohexylidenebutanedioate?
dioctyl 2-cyclohexylidenebutanedioate has a molecular weight of 422.65 g/mol, XLogP of 7.44, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-cyclohexylidenebutanedioate is sourced from PubChem (CID 21304251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).