(3E)-6-dimethylphosphoryloxyhexa-1,3-diene

C8H15O2P — CID 20726635

IUPAC(3E)-6-dimethylphosphoryloxyhexa-1,3-diene
SMILESC=C/C=C/CCOP(C)(C)=O
InChIInChI=1S/C8H15O2P/c1-4-5-6-7-8-10-11(2,3)9/h4-6H,1,7-8H2,2-3H3/b6-5+
InChIKeyKSMWOVDQMAVNCD-AATRIKPKSA-N
MW174.18 g/mol
LogP2.67
Rot. Bonds5

About (3E)-6-dimethylphosphoryloxyhexa-1,3-diene

(3E)-6-dimethylphosphoryloxyhexa-1,3-diene (PubChem CID 20726635) has the molecular formula C8H15O2P and a molecular weight of 174.18 g/mol. Its IUPAC name is (3E)-6-dimethylphosphoryloxyhexa-1,3-diene.

Molecular Properties

Compound Name(3E)-6-dimethylphosphoryloxyhexa-1,3-diene
PubChem CID20726635
Molecular FormulaC8H15O2P
Molecular Weight174.18 g/mol
Exact Mass174.08
IUPAC Name(3E)-6-dimethylphosphoryloxyhexa-1,3-diene
SMILESC=C/C=C/CCOP(C)(C)=O
InChIInChI=1S/C8H15O2P/c1-4-5-6-7-8-10-11(2,3)9/h4-6H,1,7-8H2,2-3H3/b6-5+
InChIKeyKSMWOVDQMAVNCD-AATRIKPKSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Phospholene, 1-ethoxy-3-methyl-, 1-oxide
CID 205862
[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
diethyl [(1E,3Z)-hexa-1,3-dienyl] phosphate
CID 155635557
(Z)-1-diethoxyphosphorylhex-3-ene
CID 134980857
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
Phosphoric acid diethyl ester hexa-3,5-dienyl ester
CID 156025269
(2E,4E)-1-diethoxyphosphorylnona-2,4-diene
CID 11043502
(2E,4E)-3-diethoxyphosphoryldeca-2,4-diene
CID 11219558
(2Z,4Z)-3-diethoxyphosphoryldeca-2,4-diene
CID 101371523
7-Dimethoxyphosphorylcyclohepta-1,3,5-triene
CID 13683623
(E)-1-diethoxyphosphorylpent-2-ene
CID 14220163
[(3E)-hexa-3,5-dienyl] methyl phosphate
CID 20726644

Frequently Asked Questions

What is the IUPAC name of (3E)-6-dimethylphosphoryloxyhexa-1,3-diene?
The IUPAC name of (3E)-6-dimethylphosphoryloxyhexa-1,3-diene (CID 20726635) is (3E)-6-dimethylphosphoryloxyhexa-1,3-diene.
What is the SMILES notation for (3E)-6-dimethylphosphoryloxyhexa-1,3-diene?
The canonical SMILES for (3E)-6-dimethylphosphoryloxyhexa-1,3-diene is C=C/C=C/CCOP(C)(C)=O.
What is the InChIKey of (3E)-6-dimethylphosphoryloxyhexa-1,3-diene?
The InChIKey is KSMWOVDQMAVNCD-AATRIKPKSA-N. The full InChI is InChI=1S/C8H15O2P/c1-4-5-6-7-8-10-11(2,3)9/h4-6H,1,7-8H2,2-3H3/b6-5+.
What are the key properties of (3E)-6-dimethylphosphoryloxyhexa-1,3-diene?
(3E)-6-dimethylphosphoryloxyhexa-1,3-diene has a molecular weight of 174.18 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-dimethylphosphoryloxyhexa-1,3-diene is sourced from PubChem (CID 20726635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).