ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one

C19H40O3 — CID 143188566

IUPACethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one
SMILESCC.CC.CC(=O)/C=C/C1(C)CCOCC1.CCC(C)(C)O
InChIInChI=1S/C10H16O2.C5H12O.2C2H6/c1-9(11)3-4-10(2)5-7-12-8-6-10;1-4-5(2,3)6;2*1-2/h3-4H,5-8H2,1-2H3;6H,4H2,1-3H3;2*1-2H3/b4-3+;;;
InChIKeyIJDKBCRVXASKRI-FHJHGPAASA-N
MW316.53 g/mol
LogP5.17
Rot. Bonds3

About ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one

ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one (PubChem CID 143188566) has the molecular formula C19H40O3 and a molecular weight of 316.53 g/mol. Its IUPAC name is ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one.

Molecular Properties

Compound Nameethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one
PubChem CID143188566
Molecular FormulaC19H40O3
Molecular Weight316.53 g/mol
Exact Mass316.30
IUPAC Nameethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one
SMILESCC.CC.CC(=O)/C=C/C1(C)CCOCC1.CCC(C)(C)O
InChIInChI=1S/C10H16O2.C5H12O.2C2H6/c1-9(11)3-4-10(2)5-7-12-8-6-10;1-4-5(2,3)6;2*1-2/h3-4H,5-8H2,1-2H3;6H,4H2,1-3H3;2*1-2H3/b4-3+;;;
InChIKeyIJDKBCRVXASKRI-FHJHGPAASA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one?
The IUPAC name of ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one (CID 143188566) is ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one.
What is the SMILES notation for ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one?
The canonical SMILES for ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one is CC.CC.CC(=O)/C=C/C1(C)CCOCC1.CCC(C)(C)O.
What is the InChIKey of ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one?
The InChIKey is IJDKBCRVXASKRI-FHJHGPAASA-N. The full InChI is InChI=1S/C10H16O2.C5H12O.2C2H6/c1-9(11)3-4-10(2)5-7-12-8-6-10;1-4-5(2,3)6;2*1-2/h3-4H,5-8H2,1-2H3;6H,4H2,1-3H3;2*1-2H3/b4-3+;;;.
What are the key properties of ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one?
ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one has a molecular weight of 316.53 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutan-2-ol;(E)-4-(4-methyloxan-4-yl)but-3-en-2-one is sourced from PubChem (CID 143188566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).