methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate

C8H10O3 — CID 123625865

IUPACmethyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1O
InChIInChI=1S/C8H10O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-7,9H,1H3
InChIKeyXJXGSYSBOPKHJF-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.26
Rot. Bonds1

About methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate

methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 123625865) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID123625865
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1O
InChIInChI=1S/C8H10O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-7,9H,1H3
InChIKeyXJXGSYSBOPKHJF-UHFFFAOYSA-N
XLogP0.26
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 ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate
CID 9543091
methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-trihydroxy-19-methylicosa-4,8,10,12,14,16-hexaenoate
CID 70682371
methyl (4E,6S,8E,10E,12E,16E,18E,20R,21S)-6,20,22-trihydroxy-21-methyldocosa-4,8,10,12,16,18-hexaenoate
CID 70686598
(4E,6E)-3-hydroxydeca-4,6-dienoate
CID 91972206
1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 441156
2-Hydroxy-2-methylbenzoic acid
CID 21613087
3-Hydroxy-4-hexenoic acid, ethyl ester
CID 5462990
(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-11-methyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 177651160
methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 10654702
6-Hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 10743959
3-Hydroxy-4-octenoic acid
CID 14359735
o-Hydroxy salicylic acid
CID 17862778

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate (CID 123625865) is methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1O.
What is the InChIKey of methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is XJXGSYSBOPKHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-7,9H,1H3.
What are the key properties of methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate?
methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 123625865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).