3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one

C12H20O4 — CID 174804434

IUPAC3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one
SMILESCC(C)=O.CC1(O)C=C(OCCO)C=CC1
InChIInChI=1S/C9H14O3.C3H6O/c1-9(11)4-2-3-8(7-9)12-6-5-10;1-3(2)4/h2-3,7,10-11H,4-6H2,1H3;1-2H3
InChIKeyDMHBRDPJBWKGNK-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.19
Rot. Bonds3

About 3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one

3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one (PubChem CID 174804434) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one
PubChem CID174804434
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one
SMILESCC(C)=O.CC1(O)C=C(OCCO)C=CC1
InChIInChI=1S/C9H14O3.C3H6O/c1-9(11)4-2-3-8(7-9)12-6-5-10;1-3(2)4/h2-3,7,10-11H,4-6H2,1H3;1-2H3
InChIKeyDMHBRDPJBWKGNK-UHFFFAOYSA-N
XLogP1.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one
CID 87986281
1-[4-(Hydroxymethyl)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol
CID 163631919
4-O-(2-hydroxy-1-hydroxymethylethyl)-dihydroconiferyl alcohol
CID 129848335
3-(4-Methoxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxypropane-1,2-diol
CID 67912888
4,6-Dimethoxy-4-prop-1-enylcyclohexa-1,5-dien-1-ol
CID 68661255
6-Ethoxy-6-methylcyclohexa-2,4-dien-1-ol
CID 69341266
6-ethoxy-6-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-ol
CID 69823912
6-Methyl-6-propoxycyclohexa-1,3-dien-1-ol
CID 70503956
3-hydroxy-6-(hydroxymethyl)-2-(propen-1-yl)-4H-pyran-4-one
CID 86596804
3-hydroxy-6-(hydroxymethyl)-2-[(Z)-prop-1-enyl]pyran-4-one
CID 87986803
2,6-Dimethoxy-6-methylcyclohexa-2,4-dien-1-ol
CID 89428847
4-(Hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol
CID 139935689

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one?
The IUPAC name of 3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one (CID 174804434) is 3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one.
What is the SMILES notation for 3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one?
The canonical SMILES for 3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one is CC(C)=O.CC1(O)C=C(OCCO)C=CC1.
What is the InChIKey of 3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one?
The InChIKey is DMHBRDPJBWKGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.C3H6O/c1-9(11)4-2-3-8(7-9)12-6-5-10;1-3(2)4/h2-3,7,10-11H,4-6H2,1H3;1-2H3.
What are the key properties of 3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one?
3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethoxy)-1-methylcyclohexa-2,4-dien-1-ol;propan-2-one is sourced from PubChem (CID 174804434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).