(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one

C15H20O4 — CID 59574924

IUPAC(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one
SMILESCCCCOc1cc(/C=C(\OC)C(C)=O)ccc1O
InChIInChI=1S/C15H20O4/c1-4-5-8-19-15-10-12(6-7-13(15)17)9-14(18-3)11(2)16/h6-7,9-10,17H,4-5,8H2,1-3H3/b14-9-
InChIKeyWEDQVIANMWXOGJ-ZROIWOOFSA-N
MW264.32 g/mol
LogP3.15
Rot. Bonds7

About (Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one

(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one (PubChem CID 59574924) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one
PubChem CID59574924
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one
SMILESCCCCOc1cc(/C=C(\OC)C(C)=O)ccc1O
InChIInChI=1S/C15H20O4/c1-4-5-8-19-15-10-12(6-7-13(15)17)9-14(18-3)11(2)16/h6-7,9-10,17H,4-5,8H2,1-3H3/b14-9-
InChIKeyWEDQVIANMWXOGJ-ZROIWOOFSA-N
XLogP3.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid
CID 68720578
4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid
CID 139791563
methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate
CID 86626090
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid
CID 69017206
ethyl 3-[4-hydroxy-3-(3-methoxypropoxy)phenyl]prop-2-enoate
CID 66907011
1-butoxy-4-(2,2-dibromoethenyl)-2-methoxybenzene
CID 129181829
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
5-[(3-butoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73069342
2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
CID 123723408
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one?
The IUPAC name of (Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one (CID 59574924) is (Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one is CCCCOc1cc(/C=C(\OC)C(C)=O)ccc1O.
What is the InChIKey of (Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one?
The InChIKey is WEDQVIANMWXOGJ-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-5-8-19-15-10-12(6-7-13(15)17)9-14(18-3)11(2)16/h6-7,9-10,17H,4-5,8H2,1-3H3/b14-9-.
What are the key properties of (Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one?
(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one has a molecular weight of 264.32 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one is sourced from PubChem (CID 59574924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).