2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene

C11H22ClO3P — CID 12599951

IUPAC2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene
SMILESCC(C)=C(Cl)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C11H22ClO3P/c1-8(2)11(12)7-16(13,14-9(3)4)15-10(5)6/h9-10H,7H2,1-6H3
InChIKeyIPEDDQWSZMXZCW-UHFFFAOYSA-N
MW268.72 g/mol
LogP4.56
Rot. Bonds6

About 2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene

2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene (PubChem CID 12599951) has the molecular formula C11H22ClO3P and a molecular weight of 268.72 g/mol. Its IUPAC name is 2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene.

Molecular Properties

Compound Name2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene
PubChem CID12599951
Molecular FormulaC11H22ClO3P
Molecular Weight268.72 g/mol
Exact Mass268.10
IUPAC Name2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene
SMILESCC(C)=C(Cl)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C11H22ClO3P/c1-8(2)11(12)7-16(13,14-9(3)4)15-10(5)6/h9-10H,7H2,1-6H3
InChIKeyIPEDDQWSZMXZCW-UHFFFAOYSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11020980
Dipropan-2-yl (3-methylbuta-1,2-dien-1-yl)phosphonate
CID 12525103
1-Diethoxyphosphoryl-2,3-dimethylbut-2-ene
CID 14111804
2-Chloro-1-diethoxyphosphoryl-3-methylbut-2-ene
CID 12599948
Butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid
CID 173458856
3,4-Dimethyl-1-propan-2-yloxy-2,5-dihydro-1lambda5-phosphole 1-oxide
CID 12495894
2-Chloro-1-dipropoxyphosphoryl-3-methylbut-2-ene
CID 12599950
2-Chloro-1-dipentoxyphosphoryl-3-methylbut-2-ene
CID 12599952
(E)-1-chloro-4-diethoxyphosphoryl-2,3-dimethylbut-2-ene
CID 14111810
1,1-Dichloro-2-[propan-2-yl(propan-2-yloxy)phosphoryl]oxyprop-1-ene
CID 23261074
1-(4-Chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1lambda5-phosphole 1-oxide
CID 23280295
(E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-olate
CID 23416640

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene?
The IUPAC name of 2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene (CID 12599951) is 2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene.
What is the SMILES notation for 2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene?
The canonical SMILES for 2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene is CC(C)=C(Cl)CP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene?
The InChIKey is IPEDDQWSZMXZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClO3P/c1-8(2)11(12)7-16(13,14-9(3)4)15-10(5)6/h9-10H,7H2,1-6H3.
What are the key properties of 2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene?
2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene has a molecular weight of 268.72 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene is sourced from PubChem (CID 12599951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).