ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate

C17H22O2 — CID 142315513

IUPACethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
SMILESC/C=C\C(\C=C\C(=O)Oc1ccccc1)=C/C.CC
InChIInChI=1S/C15H16O2.C2H6/c1-3-8-13(4-2)11-12-15(16)17-14-9-6-5-7-10-14;1-2/h3-12H,1-2H3;1-2H3/b8-3-,12-11+,13-4+;
InChIKeyFKTXKGFQWLSIRO-ZUWAUTJZSA-N
MW258.36 g/mol
LogP4.70
Rot. Bonds4

About ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate

ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate (PubChem CID 142315513) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate.

Molecular Properties

Compound Nameethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
PubChem CID142315513
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Nameethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
SMILESC/C=C\C(\C=C\C(=O)Oc1ccccc1)=C/C.CC
InChIInChI=1S/C15H16O2.C2H6/c1-3-8-13(4-2)11-12-15(16)17-14-9-6-5-7-10-14;1-2/h3-12H,1-2H3;1-2H3/b8-3-,12-11+,13-4+;
InChIKeyFKTXKGFQWLSIRO-ZUWAUTJZSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate?
The IUPAC name of ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate (CID 142315513) is ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate.
What is the SMILES notation for ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate?
The canonical SMILES for ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate is C/C=C\C(\C=C\C(=O)Oc1ccccc1)=C/C.CC.
What is the InChIKey of ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate?
The InChIKey is FKTXKGFQWLSIRO-ZUWAUTJZSA-N. The full InChI is InChI=1S/C15H16O2.C2H6/c1-3-8-13(4-2)11-12-15(16)17-14-9-6-5-7-10-14;1-2/h3-12H,1-2H3;1-2H3/b8-3-,12-11+,13-4+;.
What are the key properties of ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate?
ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate has a molecular weight of 258.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenyl (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate is sourced from PubChem (CID 142315513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).