(3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane

C17H24BrClO — CID 168985264

IUPAC(3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane
SMILESC/C=C\C(Br)=C/C(C)=O.CC.CCc1cccc(Cl)c1
InChIInChI=1S/C8H9Cl.C7H9BrO.C2H6/c1-2-7-4-3-5-8(9)6-7;1-3-4-7(8)5-6(2)9;1-2/h3-6H,2H2,1H3;3-5H,1-2H3;1-2H3/b;4-3-,7-5+;
InChIKeyXPZROTCOYGEARH-CGEANTRFSA-N
MW359.74 g/mol
LogP6.36
Rot. Bonds3

About (3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane

(3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane (PubChem CID 168985264) has the molecular formula C17H24BrClO and a molecular weight of 359.74 g/mol. Its IUPAC name is (3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane.

Molecular Properties

Compound Name(3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane
PubChem CID168985264
Molecular FormulaC17H24BrClO
Molecular Weight359.74 g/mol
Exact Mass358.07
IUPAC Name(3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane
SMILESC/C=C\C(Br)=C/C(C)=O.CC.CCc1cccc(Cl)c1
InChIInChI=1S/C8H9Cl.C7H9BrO.C2H6/c1-2-7-4-3-5-8(9)6-7;1-3-4-7(8)5-6(2)9;1-2/h3-6H,2H2,1H3;3-5H,1-2H3;1-2H3/b;4-3-,7-5+;
InChIKeyXPZROTCOYGEARH-CGEANTRFSA-N
XLogP6.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.74
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane?
The IUPAC name of (3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane (CID 168985264) is (3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane.
What is the SMILES notation for (3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane?
The canonical SMILES for (3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane is C/C=C\C(Br)=C/C(C)=O.CC.CCc1cccc(Cl)c1.
What is the InChIKey of (3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane?
The InChIKey is XPZROTCOYGEARH-CGEANTRFSA-N. The full InChI is InChI=1S/C8H9Cl.C7H9BrO.C2H6/c1-2-7-4-3-5-8(9)6-7;1-3-4-7(8)5-6(2)9;1-2/h3-6H,2H2,1H3;3-5H,1-2H3;1-2H3/b;4-3-,7-5+;.
What are the key properties of (3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane?
(3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane has a molecular weight of 359.74 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane is sourced from PubChem (CID 168985264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).