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

C35H60O6P- — CID 132916150

IUPAC10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])OCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C35H61O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-31-40-42(37,38)41-32-25-22-19-16-15-17-20-23-30-39-35-28-26-34(33-36)27-29-35/h9-10,26-29,33H,2-8,11-25,30-32H2,1H3,(H,37,38)/p-1/b10-9-
InChIKeyOCOLQVNQYWHIHM-KTKRTIGZSA-M
MW607.83 g/mol
LogP10.54
Rot. Bonds31

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

10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate (PubChem CID 132916150) has the molecular formula C35H60O6P- and a molecular weight of 607.83 g/mol. Its IUPAC name is 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate.

Molecular Properties

Compound Name10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
PubChem CID132916150
Molecular FormulaC35H60O6P-
Molecular Weight607.83 g/mol
Exact Mass607.41
IUPAC Name10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])OCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C35H61O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-31-40-42(37,38)41-32-25-22-19-16-15-17-20-23-30-39-35-28-26-34(33-36)27-29-35/h9-10,26-29,33H,2-8,11-25,30-32H2,1H3,(H,37,38)/p-1/b10-9-
InChIKeyOCOLQVNQYWHIHM-KTKRTIGZSA-M
XLogP10.54
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.83
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

dodecyl 10-(4-formylphenoxy)decyl phosphate
CID 101477710
10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate
CID 101470818
2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
CID 102430921
4-icosoxybenzaldehyde
CID 23127488
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
ethanol;4-octadecoxybenzaldehyde
CID 158692714
aluminum tris(ethyl octadec-9-enyl phosphate)
CID 173300326
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate)
CID 175578267

Frequently Asked Questions

What is the IUPAC name of 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate?
The IUPAC name of 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate (CID 132916150) is 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate.
What is the SMILES notation for 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate?
The canonical SMILES for 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate is CCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])OCCCCCCCCCCOc1ccc(C=O)cc1.
What is the InChIKey of 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate?
The InChIKey is OCOLQVNQYWHIHM-KTKRTIGZSA-M. The full InChI is InChI=1S/C35H61O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-31-40-42(37,38)41-32-25-22-19-16-15-17-20-23-30-39-35-28-26-34(33-36)27-29-35/h9-10,26-29,33H,2-8,11-25,30-32H2,1H3,(H,37,38)/p-1/b10-9-.
What are the key properties of 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate?
10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate has a molecular weight of 607.83 g/mol, XLogP of 10.54, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate is sourced from PubChem (CID 132916150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).