(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one

C13H14O4 — CID 130434088

IUPAC(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C(O)=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O4/c1-8(2)13(15)10(14)5-9-3-4-11-12(6-9)17-7-16-11/h3-6,8,14H,7H2,1-2H3/b10-5-
InChIKeyMKOVFUZLZGURHP-YHYXMXQVSA-N
MW234.25 g/mol
LogP2.54
Rot. Bonds3

About (Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one

(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one (PubChem CID 130434088) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
PubChem CID130434088
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C(O)=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O4/c1-8(2)13(15)10(14)5-9-3-4-11-12(6-9)17-7-16-11/h3-6,8,14H,7H2,1-2H3/b10-5-
InChIKeyMKOVFUZLZGURHP-YHYXMXQVSA-N
XLogP2.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 6999415
(Z)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-ol
CID 143128827
3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 3584733

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one?
The IUPAC name of (Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one (CID 130434088) is (Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one.
What is the SMILES notation for (Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one?
The canonical SMILES for (Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one is CC(C)C(=O)/C(O)=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one?
The InChIKey is MKOVFUZLZGURHP-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(2)13(15)10(14)5-9-3-4-11-12(6-9)17-7-16-11/h3-6,8,14H,7H2,1-2H3/b10-5-.
What are the key properties of (Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one?
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one has a molecular weight of 234.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one is sourced from PubChem (CID 130434088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).