(5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one

C11H18O2 — CID 11063055

IUPAC(5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one
SMILESCC(C)=CC[C@H]1OC(=O)CC[C@H]1C
InChIInChI=1S/C11H18O2/c1-8(2)4-6-10-9(3)5-7-11(12)13-10/h4,9-10H,5-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyCNWNIULGRBMUAB-NXEZZACHSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds2

About (5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one

(5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one (PubChem CID 11063055) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one.

Molecular Properties

Compound Name(5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one
PubChem CID11063055
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one
SMILESCC(C)=CC[C@H]1OC(=O)CC[C@H]1C
InChIInChI=1S/C11H18O2/c1-8(2)4-6-10-9(3)5-7-11(12)13-10/h4,9-10H,5-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyCNWNIULGRBMUAB-NXEZZACHSA-N
XLogP2.68
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 ≤ 52.68
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

(4R,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-one
CID 13367846
5-methyl-6-nonyloxan-2-one
CID 177459233
6-hexyl-5-methyloxan-2-one
CID 72789677
2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one
CID 12652924
(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-ol
CID 121216137
5-methyloxolan-2-one
CID 69397003
trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one
CID 122382640
5,12-dimethyl-oxacyclododecan-2-one
CID 162413653
6-methyloxan-2-one;5-methyloxolan-2-one
CID 142135496
5-hydroxy-4-methyl-6-(2-methylpropyl)oxan-2-one
CID 13412077
4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 13213616
3-methylbut-2-enylcyclopropane
CID 12663410

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one?
The IUPAC name of (5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one (CID 11063055) is (5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one.
What is the SMILES notation for (5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one?
The canonical SMILES for (5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one is CC(C)=CC[C@H]1OC(=O)CC[C@H]1C.
What is the InChIKey of (5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one?
The InChIKey is CNWNIULGRBMUAB-NXEZZACHSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)4-6-10-9(3)5-7-11(12)13-10/h4,9-10H,5-7H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one?
(5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one is sourced from PubChem (CID 11063055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).