ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one

C11H22O3 — CID 142065231

IUPACethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one
SMILESCC.CCOCO/C(C)=C(/C)C(C)=O
InChIInChI=1S/C9H16O3.C2H6/c1-5-11-6-12-9(4)7(2)8(3)10;1-2/h5-6H2,1-4H3;1-2H3/b9-7-;
InChIKeyASCVFZCKDNETSB-VILQZVERSA-N
MW202.29 g/mol
LogP2.91
Rot. Bonds5

About ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one

ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one (PubChem CID 142065231) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one.

Molecular Properties

Compound Nameethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one
PubChem CID142065231
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nameethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one
SMILESCC.CCOCO/C(C)=C(/C)C(C)=O
InChIInChI=1S/C9H16O3.C2H6/c1-5-11-6-12-9(4)7(2)8(3)10;1-2/h5-6H2,1-4H3;1-2H3/b9-7-;
InChIKeyASCVFZCKDNETSB-VILQZVERSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one?
The IUPAC name of ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one (CID 142065231) is ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one.
What is the SMILES notation for ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one?
The canonical SMILES for ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one is CC.CCOCO/C(C)=C(/C)C(C)=O.
What is the InChIKey of ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one?
The InChIKey is ASCVFZCKDNETSB-VILQZVERSA-N. The full InChI is InChI=1S/C9H16O3.C2H6/c1-5-11-6-12-9(4)7(2)8(3)10;1-2/h5-6H2,1-4H3;1-2H3/b9-7-;.
What are the key properties of ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one?
ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one has a molecular weight of 202.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one is sourced from PubChem (CID 142065231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).