(E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol

C41H59O6P — CID 134930615

IUPAC(E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol
SMILESCCCCCCCCCCCCC/C=C/C(OCOCc1ccccc1)C(O)CCP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H59O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30-41(45-36-44-33-37-24-17-14-18-25-37)40(42)31-32-48(43,46-34-38-26-19-15-20-27-38)47-35-39-28-21-16-22-29-39/h14-30,40-42H,2-13,31-36H2,1H3/b30-23+
InChIKeyFWKBETBNQFKLLE-JJKYIXSRSA-N
MW678.89 g/mol
LogP11.18
Rot. Bonds28

About (E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol

(E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol (PubChem CID 134930615) has the molecular formula C41H59O6P and a molecular weight of 678.89 g/mol. Its IUPAC name is (E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol.

Molecular Properties

Compound Name(E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol
PubChem CID134930615
Molecular FormulaC41H59O6P
Molecular Weight678.89 g/mol
Exact Mass678.40
IUPAC Name(E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol
SMILESCCCCCCCCCCCCC/C=C/C(OCOCc1ccccc1)C(O)CCP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H59O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30-41(45-36-44-33-37-24-17-14-18-25-37)40(42)31-32-48(43,46-34-38-26-19-15-20-27-38)47-35-39-28-21-16-22-29-39/h14-30,40-42H,2-13,31-36H2,1H3/b30-23+
InChIKeyFWKBETBNQFKLLE-JJKYIXSRSA-N
XLogP11.18
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.89
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
CID 57359772
[(Z)-octadec-9-enyl]-phenylmethoxyphosphinic acid
CID 139947168
(2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane
CID 11269662
7,7-didecoxyhept-1-enoxymethoxymethylbenzene
CID 162392443
12,12-diheptoxydodec-1-enoxymethoxymethylbenzene
CID 163205468
(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
CID 11047429
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
3-benzylperoxy-3-dodecoxypropane-1,2-diol
CID 151185608
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
undec-4-enoxymethylbenzene
CID 158781580
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312

Frequently Asked Questions

What is the IUPAC name of (E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol?
The IUPAC name of (E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol (CID 134930615) is (E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol.
What is the SMILES notation for (E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol?
The canonical SMILES for (E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol is CCCCCCCCCCCCC/C=C/C(OCOCc1ccccc1)C(O)CCP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol?
The InChIKey is FWKBETBNQFKLLE-JJKYIXSRSA-N. The full InChI is InChI=1S/C41H59O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30-41(45-36-44-33-37-24-17-14-18-25-37)40(42)31-32-48(43,46-34-38-26-19-15-20-27-38)47-35-39-28-21-16-22-29-39/h14-30,40-42H,2-13,31-36H2,1H3/b30-23+.
What are the key properties of (E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol?
(E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol has a molecular weight of 678.89 g/mol, XLogP of 11.18, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol is sourced from PubChem (CID 134930615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).