[6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate

C10H14O4 — CID 151304528

IUPAC[6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate
SMILESCOC1(OC(C)=O)C=CC=CC1CO
InChIInChI=1S/C10H14O4/c1-8(12)14-10(13-2)6-4-3-5-9(10)7-11/h3-6,9,11H,7H2,1-2H3
InChIKeyODCXCFIWBFPFLC-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.63
Rot. Bonds3

About [6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate

[6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate (PubChem CID 151304528) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate
PubChem CID151304528
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate
SMILESCOC1(OC(C)=O)C=CC=CC1CO
InChIInChI=1S/C10H14O4/c1-8(12)14-10(13-2)6-4-3-5-9(10)7-11/h3-6,9,11H,7H2,1-2H3
InChIKeyODCXCFIWBFPFLC-UHFFFAOYSA-N
XLogP0.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,6R)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol
CID 97304763
[(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol
CID 97304764
2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone
CID 22253865
[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)
CID 175550836
6-(hydroxymethyl)-6-methoxycyclohexa-2,4-dien-1-ol
CID 70370707
1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone
CID 139973216
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate
CID 139807819
1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone
CID 150274998
methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate
CID 150388160
2-[(1S)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanol
CID 141411641
(6-methoxycyclohexa-2,4-dien-1-yl)methanol
CID 146644669

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate (CID 151304528) is [6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate is COC1(OC(C)=O)C=CC=CC1CO.
What is the InChIKey of [6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is ODCXCFIWBFPFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-8(12)14-10(13-2)6-4-3-5-9(10)7-11/h3-6,9,11H,7H2,1-2H3.
What are the key properties of [6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate?
[6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 198.22 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 151304528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).