ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane

C37H47O3P — CID 90958073

IUPACethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane
SMILESC=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)/C=C/C(C)=C/C(C)C(OC)C1CCCCC1
InChIInChI=1S/C19H17P.C18H30O3/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-21-17(19)12-11-14(2)13-15(3)18(20-4)16-9-7-6-8-10-16/h2-16H,1H2;11-13,15-16,18H,5-10H2,1-4H3/b;12-11+,14-13+
InChIKeyNVQQSJGMWDJJRD-KFHRERJDSA-N
MW570.75 g/mol
LogP7.70
Rot. Bonds10

About ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane

ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane (PubChem CID 90958073) has the molecular formula C37H47O3P and a molecular weight of 570.75 g/mol. Its IUPAC name is ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane.

Molecular Properties

Compound Nameethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane
PubChem CID90958073
Molecular FormulaC37H47O3P
Molecular Weight570.75 g/mol
Exact Mass570.33
IUPAC Nameethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane
SMILESC=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)/C=C/C(C)=C/C(C)C(OC)C1CCCCC1
InChIInChI=1S/C19H17P.C18H30O3/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-21-17(19)12-11-14(2)13-15(3)18(20-4)16-9-7-6-8-10-16/h2-16H,1H2;11-13,15-16,18H,5-10H2,1-4H3/b;12-11+,14-13+
InChIKeyNVQQSJGMWDJJRD-KFHRERJDSA-N
XLogP7.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.75
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane?
The IUPAC name of ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane (CID 90958073) is ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane.
What is the SMILES notation for ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane?
The canonical SMILES for ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane is C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)/C=C/C(C)=C/C(C)C(OC)C1CCCCC1.
What is the InChIKey of ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane?
The InChIKey is NVQQSJGMWDJJRD-KFHRERJDSA-N. The full InChI is InChI=1S/C19H17P.C18H30O3/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-21-17(19)12-11-14(2)13-15(3)18(20-4)16-9-7-6-8-10-16/h2-16H,1H2;11-13,15-16,18H,5-10H2,1-4H3/b;12-11+,14-13+.
What are the key properties of ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane?
ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane has a molecular weight of 570.75 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane is sourced from PubChem (CID 90958073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).