ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate

C17H25O5P — CID 177398665

IUPACethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate
SMILESC/C=C/C=C/C=C1\C=C(C(=O)OCC)C(P(=O)(OC)OC)CC1
InChIInChI=1S/C17H25O5P/c1-5-7-8-9-10-14-11-12-16(23(19,20-3)21-4)15(13-14)17(18)22-6-2/h5,7-10,13,16H,6,11-12H2,1-4H3/b7-5+,9-8+,14-10-
InChIKeyQZSMHYKIHJTOOG-AQNVFNIYSA-N
MW340.36 g/mol
LogP4.18
Rot. Bonds7

About ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate

ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate (PubChem CID 177398665) has the molecular formula C17H25O5P and a molecular weight of 340.36 g/mol. Its IUPAC name is ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate
PubChem CID177398665
Molecular FormulaC17H25O5P
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC Nameethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate
SMILESC/C=C/C=C/C=C1\C=C(C(=O)OCC)C(P(=O)(OC)OC)CC1
InChIInChI=1S/C17H25O5P/c1-5-7-8-9-10-14-11-12-16(23(19,20-3)21-4)15(13-14)17(18)22-6-2/h5,7-10,13,16H,6,11-12H2,1-4H3/b7-5+,9-8+,14-10-
InChIKeyQZSMHYKIHJTOOG-AQNVFNIYSA-N
XLogP4.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate (CID 177398665) is ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate is C/C=C/C=C/C=C1\C=C(C(=O)OCC)C(P(=O)(OC)OC)CC1.
What is the InChIKey of ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate?
The InChIKey is QZSMHYKIHJTOOG-AQNVFNIYSA-N. The full InChI is InChI=1S/C17H25O5P/c1-5-7-8-9-10-14-11-12-16(23(19,20-3)21-4)15(13-14)17(18)22-6-2/h5,7-10,13,16H,6,11-12H2,1-4H3/b7-5+,9-8+,14-10-.
What are the key properties of ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate?
ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-6-dimethoxyphosphoryl-3-[(2E,4E)-hexa-2,4-dienylidene]cyclohexene-1-carboxylate is sourced from PubChem (CID 177398665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).