ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate

C16H23O2P — CID 70484881

IUPACethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(P)(CC)CC)cc1
InChIInChI=1S/C16H23O2P/c1-4-16(19,5-2)14-10-7-13(8-11-14)9-12-15(17)18-6-3/h7-12H,4-6,19H2,1-3H3/b12-9+
InChIKeyRPRTVVIYMZTKSP-FMIVXFBMSA-N
MW278.33 g/mol
LogP4.15
Rot. Bonds6

About ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate

ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate (PubChem CID 70484881) has the molecular formula C16H23O2P and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate
PubChem CID70484881
Molecular FormulaC16H23O2P
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Nameethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(P)(CC)CC)cc1
InChIInChI=1S/C16H23O2P/c1-4-16(19,5-2)14-10-7-13(8-11-14)9-12-15(17)18-6-3/h7-12H,4-6,19H2,1-3H3/b12-9+
InChIKeyRPRTVVIYMZTKSP-FMIVXFBMSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 20644926
ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate
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ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
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ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
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CID 18923354

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate (CID 70484881) is ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(C(P)(CC)CC)cc1.
What is the InChIKey of ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate?
The InChIKey is RPRTVVIYMZTKSP-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H23O2P/c1-4-16(19,5-2)14-10-7-13(8-11-14)9-12-15(17)18-6-3/h7-12H,4-6,19H2,1-3H3/b12-9+.
What are the key properties of ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate has a molecular weight of 278.33 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 70484881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).