(E)-1-dimethoxyphosphoryltetracont-1-ene

C42H85O3P — CID 21315282

IUPAC(E)-1-dimethoxyphosphoryltetracont-1-ene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/P(=O)(OC)OC
InChIInChI=1S/C42H85O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-46(43,44-2)45-3/h41-42H,4-40H2,1-3H3/b42-41+
InChIKeyRZKTXOYHECJGKP-WQVHNPAPSA-N
MW669.11 g/mol
LogP16.44
Rot. Bonds40

About (E)-1-dimethoxyphosphoryltetracont-1-ene

(E)-1-dimethoxyphosphoryltetracont-1-ene (PubChem CID 21315282) has the molecular formula C42H85O3P and a molecular weight of 669.11 g/mol. Its IUPAC name is (E)-1-dimethoxyphosphoryltetracont-1-ene.

Molecular Properties

Compound Name(E)-1-dimethoxyphosphoryltetracont-1-ene
PubChem CID21315282
Molecular FormulaC42H85O3P
Molecular Weight669.11 g/mol
Exact Mass668.62
IUPAC Name(E)-1-dimethoxyphosphoryltetracont-1-ene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/P(=O)(OC)OC
InChIInChI=1S/C42H85O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-46(43,44-2)45-3/h41-42H,4-40H2,1-3H3/b42-41+
InChIKeyRZKTXOYHECJGKP-WQVHNPAPSA-N
XLogP16.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.11
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-1-dimethoxyphosphorylhex-1-ene
CID 12571366
1-bis(hept-1-enyl)phosphorylhept-1-ene
CID 150808635
[(E)-octadec-1-enyl]phosphonic acid
CID 21162971
dec-1-enylphosphonic acid
CID 54269963
(Z)-22-methoxydocos-9-ene
CID 139489496
(E)-hexacos-10-ene
CID 22172169
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710

Frequently Asked Questions

What is the IUPAC name of (E)-1-dimethoxyphosphoryltetracont-1-ene?
The IUPAC name of (E)-1-dimethoxyphosphoryltetracont-1-ene (CID 21315282) is (E)-1-dimethoxyphosphoryltetracont-1-ene.
What is the SMILES notation for (E)-1-dimethoxyphosphoryltetracont-1-ene?
The canonical SMILES for (E)-1-dimethoxyphosphoryltetracont-1-ene is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/P(=O)(OC)OC.
What is the InChIKey of (E)-1-dimethoxyphosphoryltetracont-1-ene?
The InChIKey is RZKTXOYHECJGKP-WQVHNPAPSA-N. The full InChI is InChI=1S/C42H85O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-46(43,44-2)45-3/h41-42H,4-40H2,1-3H3/b42-41+.
What are the key properties of (E)-1-dimethoxyphosphoryltetracont-1-ene?
(E)-1-dimethoxyphosphoryltetracont-1-ene has a molecular weight of 669.11 g/mol, XLogP of 16.44, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-dimethoxyphosphoryltetracont-1-ene is sourced from PubChem (CID 21315282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).