(3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one

C16H30O2 — CID 56936045

IUPAC(3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one
SMILESCC(C)CC(C)CC(C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3/t11?,12?,13-,14-,15-/m1/s1
InChIKeyCFHHQGFWTMEJQN-CLACGNGHSA-N
MW254.41 g/mol
LogP4.28
Rot. Bonds7

About (3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one

(3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one (PubChem CID 56936045) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one
PubChem CID56936045
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one
SMILESCC(C)CC(C)CC(C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3/t11?,12?,13-,14-,15-/m1/s1
InChIKeyCFHHQGFWTMEJQN-CLACGNGHSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one?
The IUPAC name of (3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one (CID 56936045) is (3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one.
What is the SMILES notation for (3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one?
The canonical SMILES for (3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one is CC(C)CC(C)CC(C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one?
The InChIKey is CFHHQGFWTMEJQN-CLACGNGHSA-N. The full InChI is InChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3/t11?,12?,13-,14-,15-/m1/s1.
What are the key properties of (3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one?
(3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one has a molecular weight of 254.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one is sourced from PubChem (CID 56936045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).