ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate

C16H25O5P — CID 11023926

IUPACethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(/C=C/P(=O)(OCC)OCC)CC1
InChIInChI=1S/C16H25O5P/c1-5-19-16(17)15-9-8-14(12-13(15)4)10-11-22(18,20-6-2)21-7-3/h10-12H,5-9H2,1-4H3/b11-10+
InChIKeyKWQTVKHUGYWPDP-ZHACJKMWSA-N
MW328.35 g/mol
LogP4.37
Rot. Bonds8

About ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate

ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 11023926) has the molecular formula C16H25O5P and a molecular weight of 328.35 g/mol. Its IUPAC name is ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID11023926
Molecular FormulaC16H25O5P
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Nameethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(/C=C/P(=O)(OCC)OCC)CC1
InChIInChI=1S/C16H25O5P/c1-5-19-16(17)15-9-8-14(12-13(15)4)10-11-22(18,20-6-2)21-7-3/h10-12H,5-9H2,1-4H3/b11-10+
InChIKeyKWQTVKHUGYWPDP-ZHACJKMWSA-N
XLogP4.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate (CID 11023926) is ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C)C=C(/C=C/P(=O)(OCC)OCC)CC1.
What is the InChIKey of ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is KWQTVKHUGYWPDP-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H25O5P/c1-5-19-16(17)15-9-8-14(12-13(15)4)10-11-22(18,20-6-2)21-7-3/h10-12H,5-9H2,1-4H3/b11-10+.
What are the key properties of ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate?
ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-diethoxyphosphorylethenyl]-2-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 11023926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).