(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane

C12H25O3P — CID 10514693

IUPAC(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane
SMILESCCOP(=O)(/C=C(\CC)C(C)(C)C)OCC
InChIInChI=1S/C12H25O3P/c1-7-11(12(4,5)6)10-16(13,14-8-2)15-9-3/h10H,7-9H2,1-6H3/b11-10+
InChIKeyLYYYQIOKRZUGSO-ZHACJKMWSA-N
MW248.30 g/mol
LogP4.59
Rot. Bonds6

About (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane

(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane (PubChem CID 10514693) has the molecular formula C12H25O3P and a molecular weight of 248.30 g/mol. Its IUPAC name is (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane.

Molecular Properties

Compound Name(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane
PubChem CID10514693
Molecular FormulaC12H25O3P
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Name(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane
SMILESCCOP(=O)(/C=C(\CC)C(C)(C)C)OCC
InChIInChI=1S/C12H25O3P/c1-7-11(12(4,5)6)10-16(13,14-8-2)15-9-3/h10H,7-9H2,1-6H3/b11-10+
InChIKeyLYYYQIOKRZUGSO-ZHACJKMWSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylheptane
CID 10588496
(Z)-1-diethoxyphosphoryl-2-methylhex-1-ene
CID 10633435
(E)-1-diethoxyphosphoryl-2,3-dimethylbut-1-ene
CID 134877967
(E)-1-diethoxyphosphoryl-2-methylbut-1-ene
CID 134894960
4-Diethoxyphosphoryl-2-methylbut-1-ene
CID 11264218
5-Diethoxyphosphoryl-2-methylpent-1-ene
CID 11345027
(2-Tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate
CID 18764070
2-(Diethoxyphosphorylmethyl)-3-methylbut-1-ene
CID 20465855
(E)-1-diethoxyphosphoryl-2,3,3-trimethylbut-1-ene
CID 10847290
(Z)-1-diethoxyphosphoryl-2-methylpent-1-ene
CID 11009493
3-(Diethoxyphosphorylmethylidene)hexane
CID 11503392
Diethyl (2-ethylbut-1-en-1-yl)phosphonate
CID 15646564

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane?
The IUPAC name of (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane (CID 10514693) is (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane.
What is the SMILES notation for (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane?
The canonical SMILES for (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane is CCOP(=O)(/C=C(\CC)C(C)(C)C)OCC.
What is the InChIKey of (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane?
The InChIKey is LYYYQIOKRZUGSO-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H25O3P/c1-7-11(12(4,5)6)10-16(13,14-8-2)15-9-3/h10H,7-9H2,1-6H3/b11-10+.
What are the key properties of (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane?
(3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane has a molecular weight of 248.30 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(diethoxyphosphorylmethylidene)-2,2-dimethylpentane is sourced from PubChem (CID 10514693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).