1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene

C12H22ClO3P — CID 11403261

IUPAC1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene
SMILESCCCC(=C=C(C)CCl)P(=O)(OCC)OCC
InChIInChI=1S/C12H22ClO3P/c1-5-8-12(9-11(4)10-13)17(14,15-6-2)16-7-3/h5-8,10H2,1-4H3
InChIKeyUZWZSEGFBCPVMA-UHFFFAOYSA-N
MW280.73 g/mol
LogP4.72
Rot. Bonds8

About 1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene

1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene (PubChem CID 11403261) has the molecular formula C12H22ClO3P and a molecular weight of 280.73 g/mol. Its IUPAC name is 1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene.

Molecular Properties

Compound Name1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene
PubChem CID11403261
Molecular FormulaC12H22ClO3P
Molecular Weight280.73 g/mol
Exact Mass280.10
IUPAC Name1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene
SMILESCCCC(=C=C(C)CCl)P(=O)(OCC)OCC
InChIInChI=1S/C12H22ClO3P/c1-5-8-12(9-11(4)10-13)17(14,15-6-2)16-7-3/h5-8,10H2,1-4H3
InChIKeyUZWZSEGFBCPVMA-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 54.72
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'}

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Related Compounds

1-Chloro-1-diethoxyphosphoryl-3-methylpenta-1,2-diene
CID 134987925
4-Chloro-2-diethoxyphosphorylbut-1-ene
CID 15751706
[Chloro(diethoxyphosphoryl)methylidene]cyclopentane
CID 10824734
1-Chloro-2-methylene propane-3-phosphonic acid diethyl ester
CID 54311690
4-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11207164
1-Chloro-4-diethoxyphosphorylocta-2,3-diene
CID 11403262
(4Z)-1-chloro-4-(diethoxyphosphorylmethylidene)hexane
CID 11482578
1-Chloro-4-(diethoxyphosphorylmethylidene)hexane
CID 11712855
1-Chloro-4-diethoxyphosphoryl-2-methylocta-2,3-diene
CID 12007355
1-Chloro-4-diethoxyphosphoryl-2-methylnona-2,3-diene
CID 12007356
1-Chloro-4-dimethoxyphosphoryl-2,5,5-trimethylhexa-2,3-diene
CID 13528534
(E)-1-chloro-4-diethoxyphosphoryl-2,3-dimethylbut-2-ene
CID 14111810

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene?
The IUPAC name of 1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene (CID 11403261) is 1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene.
What is the SMILES notation for 1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene?
The canonical SMILES for 1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene is CCCC(=C=C(C)CCl)P(=O)(OCC)OCC.
What is the InChIKey of 1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene?
The InChIKey is UZWZSEGFBCPVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClO3P/c1-5-8-12(9-11(4)10-13)17(14,15-6-2)16-7-3/h5-8,10H2,1-4H3.
What are the key properties of 1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene?
1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene has a molecular weight of 280.73 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-diethoxyphosphoryl-2-methylhepta-2,3-diene is sourced from PubChem (CID 11403261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).