10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate

C34H59O6P — CID 101470818

IUPAC10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate
SMILESCCCCCCCC/C=C/CCCCCCCOP(=O)(O)OCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C34H59O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23-30-39-41(36,37)40-31-24-21-18-15-14-16-19-22-29-38-34-27-25-33(32-35)26-28-34/h9-10,25-28,32H,2-8,11-24,29-31H2,1H3,(H,36,37)/b10-9+
InChIKeyYUCHFKCFWGKBDN-MDZDMXLPSA-N
MW594.81 g/mol
LogP10.78
Rot. Bonds30

About 10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate

10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate (PubChem CID 101470818) has the molecular formula C34H59O6P and a molecular weight of 594.81 g/mol. Its IUPAC name is 10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate.

Molecular Properties

Compound Name10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate
PubChem CID101470818
Molecular FormulaC34H59O6P
Molecular Weight594.81 g/mol
Exact Mass594.40
IUPAC Name10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate
SMILESCCCCCCCC/C=C/CCCCCCCOP(=O)(O)OCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C34H59O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23-30-39-41(36,37)40-31-24-21-18-15-14-16-19-22-29-38-34-27-25-33(32-35)26-28-34/h9-10,25-28,32H,2-8,11-24,29-31H2,1H3,(H,36,37)/b10-9+
InChIKeyYUCHFKCFWGKBDN-MDZDMXLPSA-N
XLogP10.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.81
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
CID 102430921
4-icosoxybenzaldehyde
CID 23127488
dodecyl 10-(4-formylphenoxy)decyl phosphate
CID 101477710
2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
CID 132511786
ethanol;4-octadecoxybenzaldehyde
CID 158692714
(4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate
CID 102017739
2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 142741392
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol
CID 145140760
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024

Frequently Asked Questions

What is the IUPAC name of 10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate?
The IUPAC name of 10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate (CID 101470818) is 10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate.
What is the SMILES notation for 10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate?
The canonical SMILES for 10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate is CCCCCCCC/C=C/CCCCCCCOP(=O)(O)OCCCCCCCCCCOc1ccc(C=O)cc1.
What is the InChIKey of 10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate?
The InChIKey is YUCHFKCFWGKBDN-MDZDMXLPSA-N. The full InChI is InChI=1S/C34H59O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23-30-39-41(36,37)40-31-24-21-18-15-14-16-19-22-29-38-34-27-25-33(32-35)26-28-34/h9-10,25-28,32H,2-8,11-24,29-31H2,1H3,(H,36,37)/b10-9+.
What are the key properties of 10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate?
10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate has a molecular weight of 594.81 g/mol, XLogP of 10.78, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate is sourced from PubChem (CID 101470818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).