bis[(E)-pentadec-2-enyl] butanedioate

C34H62O4 — CID 87799324

IUPACbis[(E)-pentadec-2-enyl] butanedioate
SMILESCCCCCCCCCCCC/C=C/COC(=O)CCC(=O)OC/C=C/CCCCCCCCCCCC
InChIInChI=1S/C34H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-33(35)29-30-34(36)38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24,29-32H2,1-2H3/b27-25+,28-26+
InChIKeyKCTXFFKJKAAFRB-NBHCHVEOSA-N
MW534.87 g/mol
LogP10.59
Rot. Bonds29

About bis[(E)-pentadec-2-enyl] butanedioate

bis[(E)-pentadec-2-enyl] butanedioate (PubChem CID 87799324) has the molecular formula C34H62O4 and a molecular weight of 534.87 g/mol. Its IUPAC name is bis[(E)-pentadec-2-enyl] butanedioate.

Molecular Properties

Compound Namebis[(E)-pentadec-2-enyl] butanedioate
PubChem CID87799324
Molecular FormulaC34H62O4
Molecular Weight534.87 g/mol
Exact Mass534.46
IUPAC Namebis[(E)-pentadec-2-enyl] butanedioate
SMILESCCCCCCCCCCCC/C=C/COC(=O)CCC(=O)OC/C=C/CCCCCCCCCCCC
InChIInChI=1S/C34H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-33(35)29-30-34(36)38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24,29-32H2,1-2H3/b27-25+,28-26+
InChIKeyKCTXFFKJKAAFRB-NBHCHVEOSA-N
XLogP10.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(E)-dec-2-enyl] butanoate
CID 91749795
[(Z)-non-2-enyl] decanoate
CID 88564768
1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate
CID 91715869
4-octadec-2-enoxy-4-oxobutanoic acid
CID 54223186
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
[(Z)-non-2-enyl] octanoate;octanoic acid
CID 175155639
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
[(Z)-non-2-enyl] 5-methoxypentanoate
CID 153434938
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853

Frequently Asked Questions

What is the IUPAC name of bis[(E)-pentadec-2-enyl] butanedioate?
The IUPAC name of bis[(E)-pentadec-2-enyl] butanedioate (CID 87799324) is bis[(E)-pentadec-2-enyl] butanedioate.
What is the SMILES notation for bis[(E)-pentadec-2-enyl] butanedioate?
The canonical SMILES for bis[(E)-pentadec-2-enyl] butanedioate is CCCCCCCCCCCC/C=C/COC(=O)CCC(=O)OC/C=C/CCCCCCCCCCCC.
What is the InChIKey of bis[(E)-pentadec-2-enyl] butanedioate?
The InChIKey is KCTXFFKJKAAFRB-NBHCHVEOSA-N. The full InChI is InChI=1S/C34H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-33(35)29-30-34(36)38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24,29-32H2,1-2H3/b27-25+,28-26+.
What are the key properties of bis[(E)-pentadec-2-enyl] butanedioate?
bis[(E)-pentadec-2-enyl] butanedioate has a molecular weight of 534.87 g/mol, XLogP of 10.59, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-pentadec-2-enyl] butanedioate is sourced from PubChem (CID 87799324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).