ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one

C13H24O2 — CID 143526499

IUPACethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one
SMILESC=CC(=O)CC1(C(C)C)CCOC1.CC
InChIInChI=1S/C11H18O2.C2H6/c1-4-10(12)7-11(9(2)3)5-6-13-8-11;1-2/h4,9H,1,5-8H2,2-3H3;1-2H3
InChIKeyKQHWMTDYNCEGEE-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.22
Rot. Bonds4

About ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one

ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one (PubChem CID 143526499) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Nameethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one
PubChem CID143526499
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one
SMILESC=CC(=O)CC1(C(C)C)CCOC1.CC
InChIInChI=1S/C11H18O2.C2H6/c1-4-10(12)7-11(9(2)3)5-6-13-8-11;1-2/h4,9H,1,5-8H2,2-3H3;1-2H3
InChIKeyKQHWMTDYNCEGEE-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Oxolan-3-yl)but-3-en-2-one
CID 103986093
4-Oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate
CID 129179255
7-Ethenoxy-4-methylhept-1-en-3-one
CID 152396656
(3R)-4,4-dimethyl-3-(2-oxobut-3-enyl)oxolan-2-one
CID 172151495
1-(2-Ethyloxolan-3-yl)prop-2-en-1-one
CID 105743609
1-(2,4,5-Trimethyloxolan-3-yl)prop-2-en-1-one
CID 114982407
1-(3-Propan-2-yloxolan-3-yl)but-3-en-2-one
CID 143526500
7-[2-Ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one
CID 157191804

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one?
The IUPAC name of ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one (CID 143526499) is ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one.
What is the SMILES notation for ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one?
The canonical SMILES for ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one is C=CC(=O)CC1(C(C)C)CCOC1.CC.
What is the InChIKey of ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one?
The InChIKey is KQHWMTDYNCEGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2.C2H6/c1-4-10(12)7-11(9(2)3)5-6-13-8-11;1-2/h4,9H,1,5-8H2,2-3H3;1-2H3.
What are the key properties of ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one?
ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one is sourced from PubChem (CID 143526499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).