(6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one

C11H18O2 — CID 102182064

IUPAC(6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one
SMILESC=C(C)CC[C@H]1CCC(C)C(=O)O1
InChIInChI=1S/C11H18O2/c1-8(2)4-6-10-7-5-9(3)11(12)13-10/h9-10H,1,4-7H2,2-3H3/t9?,10-/m0/s1
InChIKeyPQGYZCKFFMNXPL-AXDSSHIGSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds3

About (6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one

(6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one (PubChem CID 102182064) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one.

Molecular Properties

Compound Name(6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one
PubChem CID102182064
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one
SMILESC=C(C)CC[C@H]1CCC(C)C(=O)O1
InChIInChI=1S/C11H18O2/c1-8(2)4-6-10-7-5-9(3)11(12)13-10/h9-10H,1,4-7H2,2-3H3/t9?,10-/m0/s1
InChIKeyPQGYZCKFFMNXPL-AXDSSHIGSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(bromomethyl)-3-methyloxan-2-one
CID 154701913
3-methyl-7-propyloxepan-2-one
CID 25003699
ethene;5-(hydroxymethyl)-3-methyloxolan-2-one
CID 142303807
(3R,4R)-4-hydroxy-3-(3-methylbut-3-enyl)oxolan-2-one
CID 171934941
(4R)-4-(3-methylbut-3-enyl)oxan-2-one
CID 102135669
3-(3-methylbut-3-enyl)cyclobutan-1-one
CID 123834136
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
(2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one
CID 94037637
3-(3-methylbut-3-enyl)oxan-4-one
CID 106468752
5-(4-hydroxybutyl)-3-methyloxolan-2-one
CID 75152246
2-(3-methylbut-3-enyl)cyclohexan-1-one
CID 11217447
3-[2-(4-methylcyclohexyl)ethyl]-6-[(4-methylcyclohexyl)methyl]oxan-2-one;6-[2-(4-methylcyclohexyl)ethyl]-3-[(4-methylcyclohexyl)methyl]oxan-2-one;3-methyl-6-[2-(4-methylcyclohexyl)ethyl]oxan-2-one;6-methyl-3-[2-(4-methylcyclohexyl)ethyl]oxan-2-one;3-methyl-6-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]ethyl]oxan-2-one;6-methyl-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]ethyl]oxan-2-one
CID 159937345

Frequently Asked Questions

What is the IUPAC name of (6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one?
The IUPAC name of (6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one (CID 102182064) is (6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one.
What is the SMILES notation for (6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one?
The canonical SMILES for (6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one is C=C(C)CC[C@H]1CCC(C)C(=O)O1.
What is the InChIKey of (6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one?
The InChIKey is PQGYZCKFFMNXPL-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)4-6-10-7-5-9(3)11(12)13-10/h9-10H,1,4-7H2,2-3H3/t9?,10-/m0/s1.
What are the key properties of (6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one?
(6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one is sourced from PubChem (CID 102182064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).