dinonyl 2-methylidenebutanedioate

C23H42O4 — CID 18618584

IUPACdinonyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCC)C(=O)OCCCCCCCCC
InChIInChI=1S/C23H42O4/c1-4-6-8-10-12-14-16-18-26-22(24)20-21(3)23(25)27-19-17-15-13-11-9-7-5-2/h3-20H2,1-2H3
InChIKeyJOAIDBHJCIUNAB-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds19

About dinonyl 2-methylidenebutanedioate

dinonyl 2-methylidenebutanedioate (PubChem CID 18618584) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is dinonyl 2-methylidenebutanedioate.

Molecular Properties

Compound Namedinonyl 2-methylidenebutanedioate
PubChem CID18618584
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namedinonyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCC)C(=O)OCCCCCCCCC
InChIInChI=1S/C23H42O4/c1-4-6-8-10-12-14-16-18-26-22(24)20-21(3)23(25)27-19-17-15-13-11-9-7-5-2/h3-20H2,1-2H3
InChIKeyJOAIDBHJCIUNAB-UHFFFAOYSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
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

dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dipentyl 2-methylidenebutanedioate
CID 18618577
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227
1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate
CID 155259704
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
dibutyl 2-methylidenebutanedioate;diethyl decanedioate
CID 158717623
zinc bis(3-dodecoxycarbonylbut-3-enoate)
CID 87411475
sodium 3-dodecoxycarbonylbut-3-enoate
CID 139724547
1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate
CID 71341292

Frequently Asked Questions

What is the IUPAC name of dinonyl 2-methylidenebutanedioate?
The IUPAC name of dinonyl 2-methylidenebutanedioate (CID 18618584) is dinonyl 2-methylidenebutanedioate.
What is the SMILES notation for dinonyl 2-methylidenebutanedioate?
The canonical SMILES for dinonyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCCCC)C(=O)OCCCCCCCCC.
What is the InChIKey of dinonyl 2-methylidenebutanedioate?
The InChIKey is JOAIDBHJCIUNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-6-8-10-12-14-16-18-26-22(24)20-21(3)23(25)27-19-17-15-13-11-9-7-5-2/h3-20H2,1-2H3.
What are the key properties of dinonyl 2-methylidenebutanedioate?
dinonyl 2-methylidenebutanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl 2-methylidenebutanedioate is sourced from PubChem (CID 18618584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).