ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate

C16H31O4P — CID 15735564

IUPACethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate
SMILESCCOC(=O)/C(=C/CC(C)C)CP(=O)(CC(C)C)OCC
InChIInChI=1S/C16H31O4P/c1-7-19-16(17)15(10-9-13(3)4)12-21(18,20-8-2)11-14(5)6/h10,13-14H,7-9,11-12H2,1-6H3/b15-10+
InChIKeyDRXDBPWPFPRYFI-XNTDXEJSSA-N
MW318.39 g/mol
LogP4.49
Rot. Bonds10

About ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate

ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate (PubChem CID 15735564) has the molecular formula C16H31O4P and a molecular weight of 318.39 g/mol. Its IUPAC name is ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate
PubChem CID15735564
Molecular FormulaC16H31O4P
Molecular Weight318.39 g/mol
Exact Mass318.20
IUPAC Nameethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate
SMILESCCOC(=O)/C(=C/CC(C)C)CP(=O)(CC(C)C)OCC
InChIInChI=1S/C16H31O4P/c1-7-19-16(17)15(10-9-13(3)4)12-21(18,20-8-2)11-14(5)6/h10,13-14H,7-9,11-12H2,1-6H3/b15-10+
InChIKeyDRXDBPWPFPRYFI-XNTDXEJSSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate
CID 54351601
ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate
CID 15735633
ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate
CID 54216895
diethyl 2-(3-methylbutylidene)butanedioate
CID 87709740
2-ethoxycarbonyl-5-methylhex-2-enoic acid
CID 87776954
ethyl (Z)-2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoate
CID 15735578
ethyl 2-(ethoxymethylidene)-4-methylpentanoate
CID 154330552
diethyl (2E)-2-heptylidene-4-methylpentanedioate
CID 15370227
ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate
CID 88840952
ethyl (Z)-2-(diethoxyphosphorylamino)pent-2-enoate
CID 12904293
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate
CID 90311508

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate?
The IUPAC name of ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate (CID 15735564) is ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate?
The canonical SMILES for ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate is CCOC(=O)/C(=C/CC(C)C)CP(=O)(CC(C)C)OCC.
What is the InChIKey of ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate?
The InChIKey is DRXDBPWPFPRYFI-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H31O4P/c1-7-19-16(17)15(10-9-13(3)4)12-21(18,20-8-2)11-14(5)6/h10,13-14H,7-9,11-12H2,1-6H3/b15-10+.
What are the key properties of ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate?
ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate has a molecular weight of 318.39 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate is sourced from PubChem (CID 15735564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).