(E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene

C11H22BrO3P — CID 10495361

IUPAC(E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene
SMILESCCCC/C(C)=C(/Br)P(=O)(OCC)OCC
InChIInChI=1S/C11H22BrO3P/c1-5-8-9-10(4)11(12)16(13,14-6-2)15-7-3/h5-9H2,1-4H3/b11-10-
InChIKeyQDMVUXYPJUQSFC-KHPPLWFESA-N
MW313.17 g/mol
LogP5.07
Rot. Bonds8

About (E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene

(E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene (PubChem CID 10495361) has the molecular formula C11H22BrO3P and a molecular weight of 313.17 g/mol. Its IUPAC name is (E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene.

Molecular Properties

Compound Name(E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene
PubChem CID10495361
Molecular FormulaC11H22BrO3P
Molecular Weight313.17 g/mol
Exact Mass312.05
IUPAC Name(E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene
SMILESCCCC/C(C)=C(/Br)P(=O)(OCC)OCC
InChIInChI=1S/C11H22BrO3P/c1-5-8-9-10(4)11(12)16(13,14-6-2)15-7-3/h5-9H2,1-4H3/b11-10-
InChIKeyQDMVUXYPJUQSFC-KHPPLWFESA-N
XLogP5.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.17
LogP ≤ 55.07
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

(2-Bromo-2-diethoxyphosphorylethenylidene)cyclohexane
CID 101038231
(3Z)-1-bromo-3-[bromo(diethoxyphosphoryl)methylidene]heptane
CID 11153980
(3E)-3-[bromo(diethoxyphosphoryl)methylidene]heptane
CID 11438817
3-(Diethoxyphosphorylmethyl)hepta-1,2-diene
CID 12533983
4-Diethoxyphosphoryl-2-methylocta-2,3-diene
CID 25215108
5-Diethoxyphosphoryl-3-methylnona-3,4-diene
CID 25215351
Ethoxy(2-methylocta-2,3-dien-4-yl)phosphinic acid
CID 25216260
1-Bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 101037272
Copper(1+);1-diethoxyphosphoryl-2-methylhex-1-ene
CID 134889895
Copper(1+);3-(diethoxyphosphorylmethylidene)heptane
CID 134890014
(2-Bromo-2-diethoxyphosphorylethenylidene)cyclopentane
CID 134894302
[(Z)-1-bromooct-1-enyl]-ethoxy-oxophosphanium
CID 134996460

Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene?
The IUPAC name of (E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene (CID 10495361) is (E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene.
What is the SMILES notation for (E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene?
The canonical SMILES for (E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene is CCCC/C(C)=C(/Br)P(=O)(OCC)OCC.
What is the InChIKey of (E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene?
The InChIKey is QDMVUXYPJUQSFC-KHPPLWFESA-N. The full InChI is InChI=1S/C11H22BrO3P/c1-5-8-9-10(4)11(12)16(13,14-6-2)15-7-3/h5-9H2,1-4H3/b11-10-.
What are the key properties of (E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene?
(E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene has a molecular weight of 313.17 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene is sourced from PubChem (CID 10495361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).