(4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane

C17H22O2 — CID 144955249

IUPAC(4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane
SMILESC.C=C/C(=C\C=C/C)C(=O)Oc1ccc(CC)cc1
InChIInChI=1S/C16H18O2.CH4/c1-4-7-8-14(6-3)16(17)18-15-11-9-13(5-2)10-12-15;/h4,6-12H,3,5H2,1-2H3;1H4/b7-4-,14-8+;
InChIKeyNWGZNFZEJPVGOY-WEDCHJHJSA-N
MW258.36 g/mol
LogP4.48
Rot. Bonds5

About (4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane

(4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane (PubChem CID 144955249) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane.

Molecular Properties

Compound Name(4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane
PubChem CID144955249
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane
SMILESC.C=C/C(=C\C=C/C)C(=O)Oc1ccc(CC)cc1
InChIInChI=1S/C16H18O2.CH4/c1-4-7-8-14(6-3)16(17)18-15-11-9-13(5-2)10-12-15;/h4,6-12H,3,5H2,1-2H3;1H4/b7-4-,14-8+;
InChIKeyNWGZNFZEJPVGOY-WEDCHJHJSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) 2-(bromomethyl)but-2-enoate
CID 71373207
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415
ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 144940147
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
(4-ethylphenyl) carbamate
CID 1269945
[4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 129259222
[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate
CID 174951659
3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 145346902
(4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane
CID 173416836
(1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 138565048
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate
CID 145318534

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane?
The IUPAC name of (4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane (CID 144955249) is (4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane.
What is the SMILES notation for (4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane?
The canonical SMILES for (4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane is C.C=C/C(=C\C=C/C)C(=O)Oc1ccc(CC)cc1.
What is the InChIKey of (4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane?
The InChIKey is NWGZNFZEJPVGOY-WEDCHJHJSA-N. The full InChI is InChI=1S/C16H18O2.CH4/c1-4-7-8-14(6-3)16(17)18-15-11-9-13(5-2)10-12-15;/h4,6-12H,3,5H2,1-2H3;1H4/b7-4-,14-8+;.
What are the key properties of (4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane?
(4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane has a molecular weight of 258.36 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane is sourced from PubChem (CID 144955249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).