ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol

C11H22O3 — CID 155705455

IUPACethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol
SMILESCC.CC(C)(O)O.CC1=CC(=O)CC1
InChIInChI=1S/C6H8O.C3H8O2.C2H6/c1-5-2-3-6(7)4-5;1-3(2,4)5;1-2/h4H,2-3H2,1H3;4-5H,1-2H3;1-2H3
InChIKeyUQEZYNSICDFKIX-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.03
Rot. Bonds

About ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol

ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol (PubChem CID 155705455) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol.

Molecular Properties

Compound Nameethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol
PubChem CID155705455
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nameethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol
SMILESCC.CC(C)(O)O.CC1=CC(=O)CC1
InChIInChI=1S/C6H8O.C3H8O2.C2H6/c1-5-2-3-6(7)4-5;1-3(2,4)5;1-2/h4H,2-3H2,1H3;4-5H,1-2H3;1-2H3
InChIKeyUQEZYNSICDFKIX-UHFFFAOYSA-N
XLogP2.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylcyclopent-2-en-1-one
CID 162114643
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lithium;carbanide;3,3-dimethylcyclopentan-1-one;iodocopper;3-methylcyclopent-2-en-1-one
CID 159063304
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CID 14110033
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CID 10966868
1-tert-butyl-5-methyl-2,6-dihydropyridin-3-one
CID 592338
3,5-dimethylcyclohept-2-en-1-one
CID 170694473
3-(2,3,3-trimethylbutan-2-ylamino)cyclopent-2-en-1-one
CID 130701568
diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate
CID 131861199
(4R)-4-(2-hydroxypropan-2-yl)-3-methoxycyclohex-2-en-1-one
CID 46703697
3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-one
CID 131160367

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol?
The IUPAC name of ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol (CID 155705455) is ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol.
What is the SMILES notation for ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol?
The canonical SMILES for ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol is CC.CC(C)(O)O.CC1=CC(=O)CC1.
What is the InChIKey of ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol?
The InChIKey is UQEZYNSICDFKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O.C3H8O2.C2H6/c1-5-2-3-6(7)4-5;1-3(2,4)5;1-2/h4H,2-3H2,1H3;4-5H,1-2H3;1-2H3.
What are the key properties of ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol?
ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol has a molecular weight of 202.29 g/mol, XLogP of 2.03, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylcyclopent-2-en-1-one;propane-2,2-diol is sourced from PubChem (CID 155705455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).