methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate

C8H10O3 — CID 12625500

IUPACmethyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC1O
InChIInChI=1S/C8H10O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-4,7,9H,5H2,1H3
InChIKeyCRMOZBYBHBKJJM-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.41
Rot. Bonds1

About methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate

methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 12625500) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate
PubChem CID12625500
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC1O
InChIInChI=1S/C8H10O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-4,7,9H,5H2,1H3
InChIKeyCRMOZBYBHBKJJM-UHFFFAOYSA-N
XLogP0.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 9964159
5,6-Dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 3
Phthalate 3,4-cis-dihydrodiol
CID 25245055
Eutypellin B
CID 44479729
(2R)-3,6-Dihydro-alpha-methylene-5-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-pyran-2-acetic acid
CID 9976572
(3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one
CID 162977541
Methyl 6-hydroxycyclohex-1-ene-1-carboxylate
CID 11579169
Methyl 5-hydroxycyclopent-1-ene-1-carboxylate
CID 11607928
methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate
CID 15520854
Trichodermester A
CID 168282360
methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate
CID 10038667
Ilexlactone
CID 101409158

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate (CID 12625500) is methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CCC1O.
What is the InChIKey of methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is CRMOZBYBHBKJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-4,7,9H,5H2,1H3.
What are the key properties of methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate?
methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 12625500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).