ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one

C18H24O3 — CID 144784806

IUPACethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one
SMILESC=C/C=C(/COc1ccc(O)cc1C)C(=C)C(C)=O.CC
InChIInChI=1S/C16H18O3.C2H6/c1-5-6-14(12(3)13(4)17)10-19-16-8-7-15(18)9-11(16)2;1-2/h5-9,18H,1,3,10H2,2,4H3;1-2H3/b14-6-;
InChIKeyCSFCABLHSUENEV-WQMRFYCQSA-N
MW288.39 g/mol
LogP4.36
Rot. Bonds6

About ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one

ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one (PubChem CID 144784806) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one.

Molecular Properties

Compound Nameethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one
PubChem CID144784806
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Nameethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one
SMILESC=C/C=C(/COc1ccc(O)cc1C)C(=C)C(C)=O.CC
InChIInChI=1S/C16H18O3.C2H6/c1-5-6-14(12(3)13(4)17)10-19-16-8-7-15(18)9-11(16)2;1-2/h5-9,18H,1,3,10H2,2,4H3;1-2H3/b14-6-;
InChIKeyCSFCABLHSUENEV-WQMRFYCQSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one?
The IUPAC name of ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one (CID 144784806) is ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one.
What is the SMILES notation for ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one?
The canonical SMILES for ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one is C=C/C=C(/COc1ccc(O)cc1C)C(=C)C(C)=O.CC.
What is the InChIKey of ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one?
The InChIKey is CSFCABLHSUENEV-WQMRFYCQSA-N. The full InChI is InChI=1S/C16H18O3.C2H6/c1-5-6-14(12(3)13(4)17)10-19-16-8-7-15(18)9-11(16)2;1-2/h5-9,18H,1,3,10H2,2,4H3;1-2H3/b14-6-;.
What are the key properties of ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one?
ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one has a molecular weight of 288.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one is sourced from PubChem (CID 144784806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).