ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone

C16H20O — CID 142253837

IUPACethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone
SMILESC=C/C=C\C(=C)c1ccc(C(C)=O)cc1.CC
InChIInChI=1S/C14H14O.C2H6/c1-4-5-6-11(2)13-7-9-14(10-8-13)12(3)15;1-2/h4-10H,1-2H2,3H3;1-2H3/b6-5-;
InChIKeyULZFZOVKONXSMX-YSMBQZINSA-N
MW228.33 g/mol
LogP4.67
Rot. Bonds4

About ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone

ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone (PubChem CID 142253837) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone
PubChem CID142253837
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Nameethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone
SMILESC=C/C=C\C(=C)c1ccc(C(C)=O)cc1.CC
InChIInChI=1S/C14H14O.C2H6/c1-4-5-6-11(2)13-7-9-14(10-8-13)12(3)15;1-2/h4-10H,1-2H2,3H3;1-2H3/b6-5-;
InChIKeyULZFZOVKONXSMX-YSMBQZINSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone?
The IUPAC name of ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone (CID 142253837) is ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone.
What is the SMILES notation for ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone?
The canonical SMILES for ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone is C=C/C=C\C(=C)c1ccc(C(C)=O)cc1.CC.
What is the InChIKey of ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone?
The InChIKey is ULZFZOVKONXSMX-YSMBQZINSA-N. The full InChI is InChI=1S/C14H14O.C2H6/c1-4-5-6-11(2)13-7-9-14(10-8-13)12(3)15;1-2/h4-10H,1-2H2,3H3;1-2H3/b6-5-;.
What are the key properties of ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone?
ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone has a molecular weight of 228.33 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone is sourced from PubChem (CID 142253837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).