2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate

C38H64NO6P — CID 102430921

IUPAC2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(OCCC#N)OCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C38H64NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-33-43-46(41,45-35-26-31-39)44-34-25-22-19-16-15-17-20-23-32-42-38-29-27-37(36-40)28-30-38/h9-10,27-30,36H,2-8,11-26,32-35H2,1H3/b10-9-
InChIKeyQMCYTUIPKKZCOE-KTKRTIGZSA-N
MW661.91 g/mol
LogP12.11
Rot. Bonds34

About 2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate

2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate (PubChem CID 102430921) has the molecular formula C38H64NO6P and a molecular weight of 661.91 g/mol. Its IUPAC name is 2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate.

Molecular Properties

Compound Name2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
PubChem CID102430921
Molecular FormulaC38H64NO6P
Molecular Weight661.91 g/mol
Exact Mass661.45
IUPAC Name2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(OCCC#N)OCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C38H64NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-33-43-46(41,45-35-26-31-39)44-34-25-22-19-16-15-17-20-23-32-42-38-29-27-37(36-40)28-30-38/h9-10,27-30,36H,2-8,11-26,32-35H2,1H3/b10-9-
InChIKeyQMCYTUIPKKZCOE-KTKRTIGZSA-N
XLogP12.11
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.91
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
CID 132916150
10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate
CID 101470818
4-icosoxybenzaldehyde
CID 23127488
dodecyl 10-(4-formylphenoxy)decyl phosphate
CID 101477710
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
ethanol;4-octadecoxybenzaldehyde
CID 158692714
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
1-decoxy-4-[2-(4-non-1-enylphenyl)ethyl]benzene
CID 54159128
3-[(E)-tridec-6-enoxy]propanenitrile
CID 101282677

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate?
The IUPAC name of 2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate (CID 102430921) is 2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate.
What is the SMILES notation for 2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate?
The canonical SMILES for 2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate is CCCCCCCC/C=C\CCCCCCCCOP(=O)(OCCC#N)OCCCCCCCCCCOc1ccc(C=O)cc1.
What is the InChIKey of 2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate?
The InChIKey is QMCYTUIPKKZCOE-KTKRTIGZSA-N. The full InChI is InChI=1S/C38H64NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-33-43-46(41,45-35-26-31-39)44-34-25-22-19-16-15-17-20-23-32-42-38-29-27-37(36-40)28-30-38/h9-10,27-30,36H,2-8,11-26,32-35H2,1H3/b10-9-.
What are the key properties of 2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate?
2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate has a molecular weight of 661.91 g/mol, XLogP of 12.11, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate is sourced from PubChem (CID 102430921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).