(3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one

C16H28O2 — CID 146682469

IUPAC(3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCC1OC(=O)C(C)=C[C@H]1C
InChIInChI=1S/C16H28O2/c1-4-5-6-7-8-9-10-11-15-13(2)12-14(3)16(17)18-15/h12-13,15H,4-11H2,1-3H3/t13-,15?/m1/s1
InChIKeyJRDSPDXIQMHBIV-AFYYWNPRSA-N
MW252.40 g/mol
LogP4.63
Rot. Bonds8

About (3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one

(3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one (PubChem CID 146682469) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one
PubChem CID146682469
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCC1OC(=O)C(C)=C[C@H]1C
InChIInChI=1S/C16H28O2/c1-4-5-6-7-8-9-10-11-15-13(2)12-14(3)16(17)18-15/h12-13,15H,4-11H2,1-3H3/t13-,15?/m1/s1
InChIKeyJRDSPDXIQMHBIV-AFYYWNPRSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.63
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 (3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one?
The IUPAC name of (3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one (CID 146682469) is (3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one?
The canonical SMILES for (3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one is CCCCCCCCCC1OC(=O)C(C)=C[C@H]1C.
What is the InChIKey of (3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one?
The InChIKey is JRDSPDXIQMHBIV-AFYYWNPRSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-5-6-7-8-9-10-11-15-13(2)12-14(3)16(17)18-15/h12-13,15H,4-11H2,1-3H3/t13-,15?/m1/s1.
What are the key properties of (3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one?
(3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one has a molecular weight of 252.40 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5-dimethyl-2-nonyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 146682469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).