acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone

C13H18O6 — CID 86746901

IUPACacetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone
SMILESCC(=O)O.CCOC1=C(OCC)C(=C=O)C(O)C=C1
InChIInChI=1S/C11H14O4.C2H4O2/c1-3-14-10-6-5-9(13)8(7-12)11(10)15-4-2;1-2(3)4/h5-6,9,13H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyFJRHMEOZCCHPJH-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.05
Rot. Bonds4

About acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone

acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone (PubChem CID 86746901) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone.

Molecular Properties

Compound Nameacetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone
PubChem CID86746901
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Nameacetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone
SMILESCC(=O)O.CCOC1=C(OCC)C(=C=O)C(O)C=C1
InChIInChI=1S/C11H14O4.C2H4O2/c1-3-14-10-6-5-9(13)8(7-12)11(10)15-4-2;1-2(3)4/h5-6,9,13H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyFJRHMEOZCCHPJH-UHFFFAOYSA-N
XLogP1.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-ethoxy-4-fluoro-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid
CID 175272450
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CID 162338086
acetic acid;pentylmercury
CID 88743685
2-ethoxy-6-propylbenzoic acid
CID 142472864
acetic acid;1-(propoxyamino)oxypropane
CID 173174006
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
butoxybenzene;2-ethoxyacetic acid
CID 174498357
2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 14415198
3-methyl-2-(2-propoxyphenyl)butanoic acid
CID 104662401
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446
1-(4-acetyl-3,5-diethoxyphenyl)ethanone
CID 155595563

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone?
The IUPAC name of acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone (CID 86746901) is acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone.
What is the SMILES notation for acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone?
The canonical SMILES for acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone is CC(=O)O.CCOC1=C(OCC)C(=C=O)C(O)C=C1.
What is the InChIKey of acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone?
The InChIKey is FJRHMEOZCCHPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.C2H4O2/c1-3-14-10-6-5-9(13)8(7-12)11(10)15-4-2;1-2(3)4/h5-6,9,13H,3-4H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone?
acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone has a molecular weight of 270.28 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2,3-diethoxy-6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone is sourced from PubChem (CID 86746901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).