1-chloro-4-(diethoxyphosphorylmethylidene)hexane

C11H22ClO3P — CID 11712855

IUPAC1-chloro-4-(diethoxyphosphorylmethylidene)hexane
SMILESCCOP(=O)(C=C(CC)CCCCl)OCC
InChIInChI=1S/C11H22ClO3P/c1-4-11(8-7-9-12)10-16(13,14-5-2)15-6-3/h10H,4-9H2,1-3H3
InChIKeyBGWBKMRUQFHMKR-UHFFFAOYSA-N
MW268.72 g/mol
LogP4.57
Rot. Bonds9

About 1-chloro-4-(diethoxyphosphorylmethylidene)hexane

1-chloro-4-(diethoxyphosphorylmethylidene)hexane (PubChem CID 11712855) has the molecular formula C11H22ClO3P and a molecular weight of 268.72 g/mol. Its IUPAC name is 1-chloro-4-(diethoxyphosphorylmethylidene)hexane.

Molecular Properties

Compound Name1-chloro-4-(diethoxyphosphorylmethylidene)hexane
PubChem CID11712855
Molecular FormulaC11H22ClO3P
Molecular Weight268.72 g/mol
Exact Mass268.10
IUPAC Name1-chloro-4-(diethoxyphosphorylmethylidene)hexane
SMILESCCOP(=O)(C=C(CC)CCCCl)OCC
InChIInChI=1S/C11H22ClO3P/c1-4-11(8-7-9-12)10-16(13,14-5-2)15-6-3/h10H,4-9H2,1-3H3
InChIKeyBGWBKMRUQFHMKR-UHFFFAOYSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(diethoxyphosphorylmethylidene)hexane 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

(Z)-5-chloro-1-diethoxyphosphorylpent-1-ene
CID 11345488
1-Chloro-2-methylene propane-3-phosphonic acid diethyl ester
CID 54311690
1-Chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene
CID 11403261
(4Z)-1-chloro-4-(diethoxyphosphorylmethylidene)hexane
CID 11482578
1-Chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene
CID 12007355
1-Chloro-4-diethoxyphosphoryl-2-methylnona-2,3-diene
CID 12007356
(4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane
CID 101223393
1-Chloro-5-diethoxyphosphoryl-3-methylpenta-1,2-diene
CID 101788634
(E)-5-chloro-1-diethoxyphosphorylpent-1-ene
CID 102017532

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(diethoxyphosphorylmethylidene)hexane?
The IUPAC name of 1-chloro-4-(diethoxyphosphorylmethylidene)hexane (CID 11712855) is 1-chloro-4-(diethoxyphosphorylmethylidene)hexane.
What is the SMILES notation for 1-chloro-4-(diethoxyphosphorylmethylidene)hexane?
The canonical SMILES for 1-chloro-4-(diethoxyphosphorylmethylidene)hexane is CCOP(=O)(C=C(CC)CCCCl)OCC.
What is the InChIKey of 1-chloro-4-(diethoxyphosphorylmethylidene)hexane?
The InChIKey is BGWBKMRUQFHMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClO3P/c1-4-11(8-7-9-12)10-16(13,14-5-2)15-6-3/h10H,4-9H2,1-3H3.
What are the key properties of 1-chloro-4-(diethoxyphosphorylmethylidene)hexane?
1-chloro-4-(diethoxyphosphorylmethylidene)hexane has a molecular weight of 268.72 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(diethoxyphosphorylmethylidene)hexane is sourced from PubChem (CID 11712855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).