(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid

C14H14O4 — CID 87842957

IUPAC(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
SMILESCCC(=C/c1ccc2c(c1)OCO2)/C=C/C(=O)O
InChIInChI=1S/C14H14O4/c1-2-10(4-6-14(15)16)7-11-3-5-12-13(8-11)18-9-17-12/h3-8H,2,9H2,1H3,(H,15,16)/b6-4+,10-7-
InChIKeyHAPJYNQWLWVDEY-JSRXJHBZSA-N
MW246.26 g/mol
LogP2.85
Rot. Bonds4

About (E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid

(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid (PubChem CID 87842957) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid.

Molecular Properties

Compound Name(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
PubChem CID87842957
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
SMILESCCC(=C/c1ccc2c(c1)OCO2)/C=C/C(=O)O
InChIInChI=1S/C14H14O4/c1-2-10(4-6-14(15)16)7-11-3-5-12-13(8-11)18-9-17-12/h3-8H,2,9H2,1H3,(H,15,16)/b6-4+,10-7-
InChIKeyHAPJYNQWLWVDEY-JSRXJHBZSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.85
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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Related Compounds

(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide
CID 73153067
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-methylpropyl)-4-methylpenta-2,4-dienamide;4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid;5-(1,3-benzodioxol-5-yl)-4-methyl-N-octylpenta-2,4-dienamide
CID 173186237
(E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid
CID 87843817
(4E,6E)-2-amino-7-(1,3-benzodioxol-5-yl)-6-(1,3-benzodioxol-5-ylmethyl)-3-oxohepta-4,6-dienoic acid
CID 174558299
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
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

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid?
The IUPAC name of (E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid (CID 87842957) is (E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid.
What is the SMILES notation for (E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid?
The canonical SMILES for (E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid is CCC(=C/c1ccc2c(c1)OCO2)/C=C/C(=O)O.
What is the InChIKey of (E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid?
The InChIKey is HAPJYNQWLWVDEY-JSRXJHBZSA-N. The full InChI is InChI=1S/C14H14O4/c1-2-10(4-6-14(15)16)7-11-3-5-12-13(8-11)18-9-17-12/h3-8H,2,9H2,1H3,(H,15,16)/b6-4+,10-7-.
What are the key properties of (E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid?
(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid is sourced from PubChem (CID 87842957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).