(3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one

C11H18O2 — CID 154731534

IUPAC(3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one
SMILESC=CC(C)C1OC(=O)[C@H](C)C[C@H]1C
InChIInChI=1S/C11H18O2/c1-5-7(2)10-8(3)6-9(4)11(12)13-10/h5,7-10H,1,6H2,2-4H3/t7?,8-,9-,10?/m1/s1
InChIKeyBIZOTKWXFQPIRE-DSAQSWLYSA-N
MW182.26 g/mol
LogP2.40
Rot. Bonds2

About (3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one

(3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one (PubChem CID 154731534) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one
PubChem CID154731534
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one
SMILESC=CC(C)C1OC(=O)[C@H](C)C[C@H]1C
InChIInChI=1S/C11H18O2/c1-5-7(2)10-8(3)6-9(4)11(12)13-10/h5,7-10H,1,6H2,2-4H3/t7?,8-,9-,10?/m1/s1
InChIKeyBIZOTKWXFQPIRE-DSAQSWLYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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5-(but-3-en-1-yl)-3-propyldihydrofuran-2(3H)-one
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(6R)-6-[(Z)-pent-2-enyl]oxan-2-one
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2H-Pyran-2-one, tetrahydro-6-(2-propenyl)-
CID 11073510
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
3-ethyl-6-vinyltetrahydro-2H-pyran-2-one
CID 163360649
2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde
CID 11290214
3-Allyl-6-butyltetrahydro-pyrane-2,4-dione
CID 11344852

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one (CID 154731534) is (3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one is C=CC(C)C1OC(=O)[C@H](C)C[C@H]1C.
What is the InChIKey of (3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one?
The InChIKey is BIZOTKWXFQPIRE-DSAQSWLYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-7(2)10-8(3)6-9(4)11(12)13-10/h5,7-10H,1,6H2,2-4H3/t7?,8-,9-,10?/m1/s1.
What are the key properties of (3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one?
(3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-6-but-3-en-2-yl-3,5-dimethyloxan-2-one is sourced from PubChem (CID 154731534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).