(2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one

C12H22O2 — CID 135068951

IUPAC(2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one
SMILESCCCCC[C@H]1O[C@@H](C)CC(=O)[C@H]1C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-12-10(3)11(13)8-9(2)14-12/h9-10,12H,4-8H2,1-3H3/t9-,10+,12+/m0/s1
InChIKeyFGOPRHXCKPSEAJ-HOSYDEDBSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds4

About (2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one

(2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one (PubChem CID 135068951) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one.

Molecular Properties

Compound Name(2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one
PubChem CID135068951
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one
SMILESCCCCC[C@H]1O[C@@H](C)CC(=O)[C@H]1C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-12-10(3)11(13)8-9(2)14-12/h9-10,12H,4-8H2,1-3H3/t9-,10+,12+/m0/s1
InChIKeyFGOPRHXCKPSEAJ-HOSYDEDBSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one?
The IUPAC name of (2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one (CID 135068951) is (2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one.
What is the SMILES notation for (2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one?
The canonical SMILES for (2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one is CCCCC[C@H]1O[C@@H](C)CC(=O)[C@H]1C.
What is the InChIKey of (2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one?
The InChIKey is FGOPRHXCKPSEAJ-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-12-10(3)11(13)8-9(2)14-12/h9-10,12H,4-8H2,1-3H3/t9-,10+,12+/m0/s1.
What are the key properties of (2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one?
(2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3,6-dimethyl-2-pentyloxan-4-one is sourced from PubChem (CID 135068951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).