(2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one

C13H20O2 — CID 122606144

IUPAC(2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one
SMILESC=C/C(C)=C/C[C@@H]1O[C@H](C)C(=O)CC1C
InChIInChI=1S/C13H20O2/c1-5-9(2)6-7-13-10(3)8-12(14)11(4)15-13/h5-6,10-11,13H,1,7-8H2,2-4H3/b9-6+/t10?,11-,13+/m1/s1
InChIKeyQKCADHAVGIAGKN-IFPSQFGKSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds3

About (2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one

(2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one (PubChem CID 122606144) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one.

Molecular Properties

Compound Name(2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one
PubChem CID122606144
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one
SMILESC=C/C(C)=C/C[C@@H]1O[C@H](C)C(=O)CC1C
InChIInChI=1S/C13H20O2/c1-5-9(2)6-7-13-10(3)8-12(14)11(4)15-13/h5-6,10-11,13H,1,7-8H2,2-4H3/b9-6+/t10?,11-,13+/m1/s1
InChIKeyQKCADHAVGIAGKN-IFPSQFGKSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one with MolForge

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Related Compounds

(6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one
CID 102582076
3-Methoxy-4,4a,5,6-tetrahydro-2(3H)-naphthalenone
CID 19835396
(7E,9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one
CID 22838704
(9S)-6-methylidene-9-propan-2-yl-11-oxabicyclo[8.1.0]undec-7-en-2-one
CID 57318693
(2S,6S)-2-methyl-2-[(E)-2-methylpent-3-en-2-yl]-6-prop-2-enyloxan-3-one
CID 58932820
2-methyl-2-[(E)-2-methylpent-3-en-2-yl]-6-prop-2-enyloxan-3-one
CID 59012139
1-(Cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one
CID 67371113
1-(Cyclopenta-2,4-dien-1-ylmethoxy)-4-ethyloctan-2-one
CID 67371350
1-Cyclopenta-2,4-dien-1-yl-1-methoxy-9-methyldecan-2-one
CID 67417959
1-Cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one
CID 67419065
1-Methoxy-5-methyl-1-(2-methylcyclopenta-2,4-dien-1-yl)hexan-2-one
CID 67419071
1-[(2,5-Dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one
CID 67419120

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one?
The IUPAC name of (2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one (CID 122606144) is (2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one.
What is the SMILES notation for (2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one?
The canonical SMILES for (2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one is C=C/C(C)=C/C[C@@H]1O[C@H](C)C(=O)CC1C.
What is the InChIKey of (2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one?
The InChIKey is QKCADHAVGIAGKN-IFPSQFGKSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-9(2)6-7-13-10(3)8-12(14)11(4)15-13/h5-6,10-11,13H,1,7-8H2,2-4H3/b9-6+/t10?,11-,13+/m1/s1.
What are the key properties of (2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one?
(2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one is sourced from PubChem (CID 122606144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).