[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate

C30H56O3 — CID 169098024

IUPAC[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate
SMILESCCCCCCCC/C=C\COC(=O)CCCCCCC(CC=O)CCCCCCCCC
InChIInChI=1S/C30H56O3/c1-3-5-7-9-11-12-14-18-22-28-33-30(32)25-21-17-16-20-24-29(26-27-31)23-19-15-13-10-8-6-4-2/h18,22,27,29H,3-17,19-21,23-26,28H2,1-2H3/b22-18-
InChIKeyPBFZZZOOMNAPJN-PYCFMQQDSA-N
MW464.78 g/mol
LogP9.52
Rot. Bonds26

About [(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate

[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate (PubChem CID 169098024) has the molecular formula C30H56O3 and a molecular weight of 464.78 g/mol. Its IUPAC name is [(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate.

Molecular Properties

Compound Name[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate
PubChem CID169098024
Molecular FormulaC30H56O3
Molecular Weight464.78 g/mol
Exact Mass464.42
IUPAC Name[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate
SMILESCCCCCCCC/C=C\COC(=O)CCCCCCC(CC=O)CCCCCCCCC
InChIInChI=1S/C30H56O3/c1-3-5-7-9-11-12-14-18-22-28-33-30(32)25-21-17-16-20-24-29(26-27-31)23-19-15-13-10-8-6-4-2/h18,22,27,29H,3-17,19-21,23-26,28H2,1-2H3/b22-18-
InChIKeyPBFZZZOOMNAPJN-PYCFMQQDSA-N
XLogP9.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate
CID 146415867
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
bis(undec-2-enyl) 7-hydroxytridecanedioate
CID 123671747
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780

Frequently Asked Questions

What is the IUPAC name of [(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate?
The IUPAC name of [(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate (CID 169098024) is [(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate.
What is the SMILES notation for [(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate?
The canonical SMILES for [(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate is CCCCCCCC/C=C\COC(=O)CCCCCCC(CC=O)CCCCCCCCC.
What is the InChIKey of [(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate?
The InChIKey is PBFZZZOOMNAPJN-PYCFMQQDSA-N. The full InChI is InChI=1S/C30H56O3/c1-3-5-7-9-11-12-14-18-22-28-33-30(32)25-21-17-16-20-24-29(26-27-31)23-19-15-13-10-8-6-4-2/h18,22,27,29H,3-17,19-21,23-26,28H2,1-2H3/b22-18-.
What are the key properties of [(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate?
[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate has a molecular weight of 464.78 g/mol, XLogP of 9.52, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate is sourced from PubChem (CID 169098024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).