bis(hexadec-1-enyl) hexanedioate

C38H70O4 — CID 53436411

IUPACbis(hexadec-1-enyl) hexanedioate
SMILESCCCCCCCCCCCCCCC=COC(=O)CCCCC(=O)OC=CCCCCCCCCCCCCCC
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-41-37(39)33-29-30-34-38(40)42-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30,33-34H2,1-2H3
InChIKeyZUFSROZOUHYRBP-UHFFFAOYSA-N
MW590.97 g/mol
LogP12.84
Rot. Bonds33

About bis(hexadec-1-enyl) hexanedioate

bis(hexadec-1-enyl) hexanedioate (PubChem CID 53436411) has the molecular formula C38H70O4 and a molecular weight of 590.97 g/mol. Its IUPAC name is bis(hexadec-1-enyl) hexanedioate.

Molecular Properties

Compound Namebis(hexadec-1-enyl) hexanedioate
PubChem CID53436411
Molecular FormulaC38H70O4
Molecular Weight590.97 g/mol
Exact Mass590.53
IUPAC Namebis(hexadec-1-enyl) hexanedioate
SMILESCCCCCCCCCCCCCCC=COC(=O)CCCCC(=O)OC=CCCCCCCCCCCCCCC
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-41-37(39)33-29-30-34-38(40)42-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30,33-34H2,1-2H3
InChIKeyZUFSROZOUHYRBP-UHFFFAOYSA-N
XLogP12.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(hexadec-1-enyl) hexanedioate?
The IUPAC name of bis(hexadec-1-enyl) hexanedioate (CID 53436411) is bis(hexadec-1-enyl) hexanedioate.
What is the SMILES notation for bis(hexadec-1-enyl) hexanedioate?
The canonical SMILES for bis(hexadec-1-enyl) hexanedioate is CCCCCCCCCCCCCCC=COC(=O)CCCCC(=O)OC=CCCCCCCCCCCCCCC.
What is the InChIKey of bis(hexadec-1-enyl) hexanedioate?
The InChIKey is ZUFSROZOUHYRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-41-37(39)33-29-30-34-38(40)42-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30,33-34H2,1-2H3.
What are the key properties of bis(hexadec-1-enyl) hexanedioate?
bis(hexadec-1-enyl) hexanedioate has a molecular weight of 590.97 g/mol, XLogP of 12.84, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexadec-1-enyl) hexanedioate is sourced from PubChem (CID 53436411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).