methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate

C10H19O5P — CID 54533201

IUPACmethyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate
SMILESCC[C@H](C)C=C(C(=O)OC)P(=O)(OC)OC
InChIInChI=1S/C10H19O5P/c1-6-8(2)7-9(10(11)13-3)16(12,14-4)15-5/h7-8H,6H2,1-5H3/t8-/m0/s1
InChIKeyYXYZUINPIFDCNY-QMMMGPOBSA-N
MW250.23 g/mol
LogP2.58
Rot. Bonds6

About methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate

methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate (PubChem CID 54533201) has the molecular formula C10H19O5P and a molecular weight of 250.23 g/mol. Its IUPAC name is methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate
PubChem CID54533201
Molecular FormulaC10H19O5P
Molecular Weight250.23 g/mol
Exact Mass250.10
IUPAC Namemethyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate
SMILESCC[C@H](C)C=C(C(=O)OC)P(=O)(OC)OC
InChIInChI=1S/C10H19O5P/c1-6-8(2)7-9(10(11)13-3)16(12,14-4)15-5/h7-8H,6H2,1-5H3/t8-/m0/s1
InChIKeyYXYZUINPIFDCNY-QMMMGPOBSA-N
XLogP2.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate?
The IUPAC name of methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate (CID 54533201) is methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate.
What is the SMILES notation for methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate?
The canonical SMILES for methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate is CC[C@H](C)C=C(C(=O)OC)P(=O)(OC)OC.
What is the InChIKey of methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate?
The InChIKey is YXYZUINPIFDCNY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19O5P/c1-6-8(2)7-9(10(11)13-3)16(12,14-4)15-5/h7-8H,6H2,1-5H3/t8-/m0/s1.
What are the key properties of methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate?
methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate has a molecular weight of 250.23 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate is sourced from PubChem (CID 54533201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).