dodecyl 10-(4-formylphenoxy)decyl phosphate

C29H50O6P- — CID 101477710

IUPACdodecyl 10-(4-formylphenoxy)decyl phosphate
SMILESCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C29H51O6P/c1-2-3-4-5-6-7-8-12-15-18-25-34-36(31,32)35-26-19-16-13-10-9-11-14-17-24-33-29-22-20-28(27-30)21-23-29/h20-23,27H,2-19,24-26H2,1H3,(H,31,32)/p-1
InChIKeyTYGLSLAJBCOPJN-UHFFFAOYSA-M
MW525.69 g/mol
LogP8.42
Rot. Bonds26

About dodecyl 10-(4-formylphenoxy)decyl phosphate

dodecyl 10-(4-formylphenoxy)decyl phosphate (PubChem CID 101477710) has the molecular formula C29H50O6P- and a molecular weight of 525.69 g/mol. Its IUPAC name is dodecyl 10-(4-formylphenoxy)decyl phosphate.

Molecular Properties

Compound Namedodecyl 10-(4-formylphenoxy)decyl phosphate
PubChem CID101477710
Molecular FormulaC29H50O6P-
Molecular Weight525.69 g/mol
Exact Mass525.34
IUPAC Namedodecyl 10-(4-formylphenoxy)decyl phosphate
SMILESCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C29H51O6P/c1-2-3-4-5-6-7-8-12-15-18-25-34-36(31,32)35-26-19-16-13-10-9-11-14-17-24-33-29-22-20-28(27-30)21-23-29/h20-23,27H,2-19,24-26H2,1H3,(H,31,32)/p-1
InChIKeyTYGLSLAJBCOPJN-UHFFFAOYSA-M
XLogP8.42
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 58.42
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
CID 132916150
4-icosoxybenzaldehyde
CID 23127488
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
ethanol;4-octadecoxybenzaldehyde
CID 158692714
10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate
CID 101470818
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
sodium butyl decyl phosphate
CID 174997110
diicosyl phosphate
CID 21219883
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
2-cyanoethyl 10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
CID 102430921

Frequently Asked Questions

What is the IUPAC name of dodecyl 10-(4-formylphenoxy)decyl phosphate?
The IUPAC name of dodecyl 10-(4-formylphenoxy)decyl phosphate (CID 101477710) is dodecyl 10-(4-formylphenoxy)decyl phosphate.
What is the SMILES notation for dodecyl 10-(4-formylphenoxy)decyl phosphate?
The canonical SMILES for dodecyl 10-(4-formylphenoxy)decyl phosphate is CCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCOc1ccc(C=O)cc1.
What is the InChIKey of dodecyl 10-(4-formylphenoxy)decyl phosphate?
The InChIKey is TYGLSLAJBCOPJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H51O6P/c1-2-3-4-5-6-7-8-12-15-18-25-34-36(31,32)35-26-19-16-13-10-9-11-14-17-24-33-29-22-20-28(27-30)21-23-29/h20-23,27H,2-19,24-26H2,1H3,(H,31,32)/p-1.
What are the key properties of dodecyl 10-(4-formylphenoxy)decyl phosphate?
dodecyl 10-(4-formylphenoxy)decyl phosphate has a molecular weight of 525.69 g/mol, XLogP of 8.42, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 10-(4-formylphenoxy)decyl phosphate is sourced from PubChem (CID 101477710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).