CID 87328698

C40H76NaO4 — CID 87328698

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC.[Na]
InChIInChI=1S/C40H76O4.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36H,3-34,37-38H2,1-2H3;/b36-35+;
InChIKeyZTEXZKSJHYLHLJ-KPYQYLATSA-N
MW644.03 g/mol
LogP12.77
Rot. Bonds36

About CID 87328698

CID 87328698 (PubChem CID 87328698) has the molecular formula C40H76NaO4 and a molecular weight of 644.03 g/mol.

Molecular Properties

Compound NameCID 87328698
PubChem CID87328698
Molecular FormulaC40H76NaO4
Molecular Weight644.03 g/mol
Exact Mass643.56
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC.[Na]
InChIInChI=1S/C40H76O4.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36H,3-34,37-38H2,1-2H3;/b36-35+;
InChIKeyZTEXZKSJHYLHLJ-KPYQYLATSA-N
XLogP12.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.03
LogP ≤ 512.77
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

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1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
heptyl (Z)-4-amino-4-oxobut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of CID 87328698?
The IUPAC name of CID 87328698 (CID 87328698) is not available.
What is the SMILES notation for CID 87328698?
The canonical SMILES for CID 87328698 is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC.[Na].
What is the InChIKey of CID 87328698?
The InChIKey is ZTEXZKSJHYLHLJ-KPYQYLATSA-N. The full InChI is InChI=1S/C40H76O4.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36H,3-34,37-38H2,1-2H3;/b36-35+;.
What are the key properties of CID 87328698?
CID 87328698 has a molecular weight of 644.03 g/mol, XLogP of 12.77, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87328698 is sourced from PubChem (CID 87328698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).