bis(undec-2-enyl) 7-hydroxytridecanedioate

C35H64O5 — CID 123671747

IUPACbis(undec-2-enyl) 7-hydroxytridecanedioate
SMILESCCCCCCCCC=CCOC(=O)CCCCCC(O)CCCCCC(=O)OCC=CCCCCCCCC
InChIInChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-25-31-39-34(37)29-23-19-21-27-33(36)28-22-20-24-30-35(38)40-32-26-18-16-14-12-10-8-6-4-2/h17-18,25-26,33,36H,3-16,19-24,27-32H2,1-2H3
InChIKeyZTTGEBKLUUGVAE-UHFFFAOYSA-N
MW564.89 g/mol
LogP9.95
Rot. Bonds30

About bis(undec-2-enyl) 7-hydroxytridecanedioate

bis(undec-2-enyl) 7-hydroxytridecanedioate (PubChem CID 123671747) has the molecular formula C35H64O5 and a molecular weight of 564.89 g/mol. Its IUPAC name is bis(undec-2-enyl) 7-hydroxytridecanedioate.

Molecular Properties

Compound Namebis(undec-2-enyl) 7-hydroxytridecanedioate
PubChem CID123671747
Molecular FormulaC35H64O5
Molecular Weight564.89 g/mol
Exact Mass564.48
IUPAC Namebis(undec-2-enyl) 7-hydroxytridecanedioate
SMILESCCCCCCCCC=CCOC(=O)CCCCCC(O)CCCCCC(=O)OCC=CCCCCCCCC
InChIInChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-25-31-39-34(37)29-23-19-21-27-33(36)28-22-20-24-30-35(38)40-32-26-18-16-14-12-10-8-6-4-2/h17-18,25-26,33,36H,3-16,19-24,27-32H2,1-2H3
InChIKeyZTTGEBKLUUGVAE-UHFFFAOYSA-N
XLogP9.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.89
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
[(Z)-non-2-enyl] decanoate
CID 88564768
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate
CID 146415867
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate
CID 169098024
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
[(Z)-non-2-enyl] octanoate;octanoic acid
CID 175155639

Frequently Asked Questions

What is the IUPAC name of bis(undec-2-enyl) 7-hydroxytridecanedioate?
The IUPAC name of bis(undec-2-enyl) 7-hydroxytridecanedioate (CID 123671747) is bis(undec-2-enyl) 7-hydroxytridecanedioate.
What is the SMILES notation for bis(undec-2-enyl) 7-hydroxytridecanedioate?
The canonical SMILES for bis(undec-2-enyl) 7-hydroxytridecanedioate is CCCCCCCCC=CCOC(=O)CCCCCC(O)CCCCCC(=O)OCC=CCCCCCCCC.
What is the InChIKey of bis(undec-2-enyl) 7-hydroxytridecanedioate?
The InChIKey is ZTTGEBKLUUGVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-25-31-39-34(37)29-23-19-21-27-33(36)28-22-20-24-30-35(38)40-32-26-18-16-14-12-10-8-6-4-2/h17-18,25-26,33,36H,3-16,19-24,27-32H2,1-2H3.
What are the key properties of bis(undec-2-enyl) 7-hydroxytridecanedioate?
bis(undec-2-enyl) 7-hydroxytridecanedioate has a molecular weight of 564.89 g/mol, XLogP of 9.95, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(undec-2-enyl) 7-hydroxytridecanedioate is sourced from PubChem (CID 123671747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).