(3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol

C16H18Cl2O6 — CID 131732095

IUPAC(3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol
SMILESCC(=O)Oc1cc(C(=O)Cl)cc(C(=O)Cl)c1.CC(O)/C=C/C(C)O
InChIInChI=1S/C10H6Cl2O4.C6H12O2/c1-5(13)16-8-3-6(9(11)14)2-7(4-8)10(12)15;1-5(7)3-4-6(2)8/h2-4H,1H3;3-8H,1-2H3/b;4-3+
InChIKeyFLEOKSMKKQNMHW-SCBDLNNBSA-N
MW377.22 g/mol
LogP2.67
Rot. Bonds5

About (3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol

(3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol (PubChem CID 131732095) has the molecular formula C16H18Cl2O6 and a molecular weight of 377.22 g/mol. Its IUPAC name is (3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol.

Molecular Properties

Compound Name(3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol
PubChem CID131732095
Molecular FormulaC16H18Cl2O6
Molecular Weight377.22 g/mol
Exact Mass376.05
IUPAC Name(3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol
SMILESCC(=O)Oc1cc(C(=O)Cl)cc(C(=O)Cl)c1.CC(O)/C=C/C(C)O
InChIInChI=1S/C10H6Cl2O4.C6H12O2/c1-5(13)16-8-3-6(9(11)14)2-7(4-8)10(12)15;1-5(7)3-4-6(2)8/h2-4H,1H3;3-8H,1-2H3/b;4-3+
InChIKeyFLEOKSMKKQNMHW-SCBDLNNBSA-N
XLogP2.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dicarbonochloridoylphenyl) carbonochloridate
CID 21468247
(4-carbonochloridoylphenyl) acetate
CID 2756254
methyl 3,5-diacetyloxybenzoate
CID 7474700
methyl 3-acetyloxy-5-propan-2-yloxybenzoate
CID 174646225
[3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate
CID 11406013
acetonitrile;benzene-1,3,5-tricarbonyl chloride
CID 175195500
(3-ethenyl-5-propan-2-ylphenyl) acetate
CID 118269326
[3-acetyloxy-5-[(E)-3-chloro-3-oxoprop-1-enyl]phenyl] acetate
CID 19793819
(3-acetyloxy-5-carbonocyanidoylphenyl) acetate
CID 154086900
(2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate
CID 118229923
[4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate
CID 154084815
4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride
CID 161034366

Frequently Asked Questions

What is the IUPAC name of (3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol?
The IUPAC name of (3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol (CID 131732095) is (3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol.
What is the SMILES notation for (3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol?
The canonical SMILES for (3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol is CC(=O)Oc1cc(C(=O)Cl)cc(C(=O)Cl)c1.CC(O)/C=C/C(C)O.
What is the InChIKey of (3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol?
The InChIKey is FLEOKSMKKQNMHW-SCBDLNNBSA-N. The full InChI is InChI=1S/C10H6Cl2O4.C6H12O2/c1-5(13)16-8-3-6(9(11)14)2-7(4-8)10(12)15;1-5(7)3-4-6(2)8/h2-4H,1H3;3-8H,1-2H3/b;4-3+.
What are the key properties of (3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol?
(3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol has a molecular weight of 377.22 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol is sourced from PubChem (CID 131732095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).