(E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride

C12H13ClO4 — CID 172839192

IUPAC(E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride
SMILESCOC1C=C(/C=C/C(=O)Cl)C=CC1(O)C(C)=O
InChIInChI=1S/C12H13ClO4/c1-8(14)12(16)6-5-9(3-4-11(13)15)7-10(12)17-2/h3-7,10,16H,1-2H3/b4-3+
InChIKeyWOISKYZJNSYGOC-ONEGZZNKSA-N
MW256.69 g/mol
LogP1.14
Rot. Bonds4

About (E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride

(E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride (PubChem CID 172839192) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is (E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride
PubChem CID172839192
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name(E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride
SMILESCOC1C=C(/C=C/C(=O)Cl)C=CC1(O)C(C)=O
InChIInChI=1S/C12H13ClO4/c1-8(14)12(16)6-5-9(3-4-11(13)15)7-10(12)17-2/h3-7,10,16H,1-2H3/b4-3+
InChIKeyWOISKYZJNSYGOC-ONEGZZNKSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride (CID 172839192) is (E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride is COC1C=C(/C=C/C(=O)Cl)C=CC1(O)C(C)=O.
What is the InChIKey of (E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride?
The InChIKey is WOISKYZJNSYGOC-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-8(14)12(16)6-5-9(3-4-11(13)15)7-10(12)17-2/h3-7,10,16H,1-2H3/b4-3+.
What are the key properties of (E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride?
(E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride has a molecular weight of 256.69 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)prop-2-enoyl chloride is sourced from PubChem (CID 172839192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).