ditridecyl pent-2-enedioate

C31H58O4 — CID 91501346

IUPACditridecyl pent-2-enedioate
SMILESCCCCCCCCCCCCCOC(=O)C=CCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C31H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-28-34-30(32)26-25-27-31(33)35-29-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-29H2,1-2H3
InChIKeyTTYSURIWSWIKGQ-UHFFFAOYSA-N
MW494.80 g/mol
LogP9.64
Rot. Bonds27

About ditridecyl pent-2-enedioate

ditridecyl pent-2-enedioate (PubChem CID 91501346) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is ditridecyl pent-2-enedioate.

Molecular Properties

Compound Nameditridecyl pent-2-enedioate
PubChem CID91501346
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Nameditridecyl pent-2-enedioate
SMILESCCCCCCCCCCCCCOC(=O)C=CCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C31H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-28-34-30(32)26-25-27-31(33)35-29-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-29H2,1-2H3
InChIKeyTTYSURIWSWIKGQ-UHFFFAOYSA-N
XLogP9.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.64
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

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
octadecyl 4-aminobut-2-enoate
CID 91421373
dodecyl octadec-2-enoate
CID 71338613
heptyl icos-2-enoate
CID 91580884
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360

Frequently Asked Questions

What is the IUPAC name of ditridecyl pent-2-enedioate?
The IUPAC name of ditridecyl pent-2-enedioate (CID 91501346) is ditridecyl pent-2-enedioate.
What is the SMILES notation for ditridecyl pent-2-enedioate?
The canonical SMILES for ditridecyl pent-2-enedioate is CCCCCCCCCCCCCOC(=O)C=CCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of ditridecyl pent-2-enedioate?
The InChIKey is TTYSURIWSWIKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-28-34-30(32)26-25-27-31(33)35-29-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-29H2,1-2H3.
What are the key properties of ditridecyl pent-2-enedioate?
ditridecyl pent-2-enedioate has a molecular weight of 494.80 g/mol, XLogP of 9.64, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecyl pent-2-enedioate is sourced from PubChem (CID 91501346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).