(E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene

C9H19O2P — CID 12062970

IUPAC(E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene
SMILESCC(C)/C=C/P(C)(=O)OC(C)C
InChIInChI=1S/C9H19O2P/c1-8(2)6-7-12(5,10)11-9(3)4/h6-9H,1-5H3/b7-6+
InChIKeyPLRSRYBJUKQUGE-VOTSOKGWSA-N
MW190.22 g/mol
LogP3.49
Rot. Bonds4

About (E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene

(E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene (PubChem CID 12062970) has the molecular formula C9H19O2P and a molecular weight of 190.22 g/mol. Its IUPAC name is (E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene.

Molecular Properties

Compound Name(E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene
PubChem CID12062970
Molecular FormulaC9H19O2P
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Name(E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene
SMILESCC(C)/C=C/P(C)(=O)OC(C)C
InChIInChI=1S/C9H19O2P/c1-8(2)6-7-12(5,10)11-9(3)4/h6-9H,1-5H3/b7-6+
InChIKeyPLRSRYBJUKQUGE-VOTSOKGWSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene?
The IUPAC name of (E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene (CID 12062970) is (E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene.
What is the SMILES notation for (E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene?
The canonical SMILES for (E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene is CC(C)/C=C/P(C)(=O)OC(C)C.
What is the InChIKey of (E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene?
The InChIKey is PLRSRYBJUKQUGE-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H19O2P/c1-8(2)6-7-12(5,10)11-9(3)4/h6-9H,1-5H3/b7-6+.
What are the key properties of (E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene?
(E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene has a molecular weight of 190.22 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-1-[methyl(propan-2-yloxy)phosphoryl]but-1-ene is sourced from PubChem (CID 12062970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).