(1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate

C10H12O4 — CID 67705907

IUPAC(1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(O)C=CC(O)=CC1
InChIInChI=1S/C10H12O4/c1-7(2)9(12)14-10(13)5-3-8(11)4-6-10/h3-5,11,13H,1,6H2,2H3
InChIKeySKJZZRYMCPIESP-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.20
Rot. Bonds2

About (1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate

(1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate (PubChem CID 67705907) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate
PubChem CID67705907
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(O)C=CC(O)=CC1
InChIInChI=1S/C10H12O4/c1-7(2)9(12)14-10(13)5-3-8(11)4-6-10/h3-5,11,13H,1,6H2,2H3
InChIKeySKJZZRYMCPIESP-UHFFFAOYSA-N
XLogP1.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bombardolide C
CID 10330245
(Z)-4-hydroxy-4-methyl-2-(1-hexenyl)-2-butenolide
CID 10655498
(E)-3-[(5E)-2-oxo-5-propylidenefuran-3-yl]prop-2-enoic acid
CID 11745513
Gibepyrone D
CID 20056005
3-(2-Oxo-5-propylidenefuran-3-yl)prop-2-enoic acid
CID 73083143
3-(5-Methyl-6-oxopyran-2-yl)but-2-enoic acid
CID 73657206
(5R)-3-[(Z)-hex-1-enyl]-5-hydroxy-5-methylfuran-2-one
CID 162928955
4-Hydroxy-4-methoxycinnamic acid
CID 67893755
3-(1-Hexenyl)-5-hydroxy-5-methyl-2-(5h)-furanone
CID 85221749
3,4-Dimethoxy caffeic acid
CID 129866454
5-hydroxy-5-methyl-3-(prop-1-en-1-yl)furan-2(5H)-one
CID 91799249
4-hydroxy-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]cyclohexa-3,5-diene-1,2-dione
CID 101316784

Frequently Asked Questions

What is the IUPAC name of (1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate (CID 67705907) is (1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(O)C=CC(O)=CC1.
What is the InChIKey of (1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate?
The InChIKey is SKJZZRYMCPIESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(2)9(12)14-10(13)5-3-8(11)4-6-10/h3-5,11,13H,1,6H2,2H3.
What are the key properties of (1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate?
(1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate has a molecular weight of 196.20 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 67705907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).