diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate

C16H29O7P — CID 23415642

IUPACdiethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate
SMILESCCOC(=O)CC(C)(C)/C=C(/C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C16H29O7P/c1-7-20-14(17)12-16(5,6)11-13(15(18)21-8-2)24(19,22-9-3)23-10-4/h11H,7-10,12H2,1-6H3/b13-11-
InChIKeyIRUYXEVWBJWXDH-QBFSEMIESA-N
MW364.38 g/mol
LogP3.68
Rot. Bonds11

About diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate

diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate (PubChem CID 23415642) has the molecular formula C16H29O7P and a molecular weight of 364.38 g/mol. Its IUPAC name is diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate
PubChem CID23415642
Molecular FormulaC16H29O7P
Molecular Weight364.38 g/mol
Exact Mass364.17
IUPAC Namediethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate
SMILESCCOC(=O)CC(C)(C)/C=C(/C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C16H29O7P/c1-7-20-14(17)12-16(5,6)11-13(15(18)21-8-2)24(19,22-9-3)23-10-4/h11H,7-10,12H2,1-6H3/b13-11-
InChIKeyIRUYXEVWBJWXDH-QBFSEMIESA-N
XLogP3.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate
CID 23419513
(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one
CID 134922864
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5467230
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate
CID 162705358
ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate
CID 176515756
diethyl 2-methylpent-2-enedioate
CID 592902
azane;ethyl 2,4,4-trimethylpent-2-enoate
CID 175378002
ethyl 2,4,4-trimethylhept-2-enoate
CID 163813767
ethyl 3-hydroxy-5-methoxy-3-methylpentanoate
CID 62393447
ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate
CID 13428132
ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
CID 164685818

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate?
The IUPAC name of diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate (CID 23415642) is diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate?
The canonical SMILES for diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate is CCOC(=O)CC(C)(C)/C=C(/C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate?
The InChIKey is IRUYXEVWBJWXDH-QBFSEMIESA-N. The full InChI is InChI=1S/C16H29O7P/c1-7-20-14(17)12-16(5,6)11-13(15(18)21-8-2)24(19,22-9-3)23-10-4/h11H,7-10,12H2,1-6H3/b13-11-.
What are the key properties of diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate?
diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate has a molecular weight of 364.38 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate is sourced from PubChem (CID 23415642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).