(3S,7R)-3,7-diethyl-9-phenylnonan-2-one

C19H30O — CID 101041675

IUPAC(3S,7R)-3,7-diethyl-9-phenylnonan-2-one
SMILESCC[C@H](CCC[C@H](CC)C(C)=O)CCc1ccccc1
InChIInChI=1S/C19H30O/c1-4-17(12-9-13-19(5-2)16(3)20)14-15-18-10-7-6-8-11-18/h6-8,10-11,17,19H,4-5,9,12-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyVGHMBMCQWSCFEH-MJGOQNOKSA-N
MW274.45 g/mol
LogP5.43
Rot. Bonds10

About (3S,7R)-3,7-diethyl-9-phenylnonan-2-one

(3S,7R)-3,7-diethyl-9-phenylnonan-2-one (PubChem CID 101041675) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (3S,7R)-3,7-diethyl-9-phenylnonan-2-one.

Molecular Properties

Compound Name(3S,7R)-3,7-diethyl-9-phenylnonan-2-one
PubChem CID101041675
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(3S,7R)-3,7-diethyl-9-phenylnonan-2-one
SMILESCC[C@H](CCC[C@H](CC)C(C)=O)CCc1ccccc1
InChIInChI=1S/C19H30O/c1-4-17(12-9-13-19(5-2)16(3)20)14-15-18-10-7-6-8-11-18/h6-8,10-11,17,19H,4-5,9,12-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyVGHMBMCQWSCFEH-MJGOQNOKSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 103344035
alumane;3-benzylpentan-2-one
CID 174773852
(3-ethyl-4-methylpent-4-enyl)benzene
CID 123220776
3-amino-5-phenylpentan-2-one;propane
CID 143988472
N-(2-ethylhexyl)-3-phenylpropanamide
CID 3261802
4-ethyl-1-phenylhexan-3-one
CID 71072308
N-tert-butyl-2-ethyl-5-phenylpentan-1-amine
CID 63522583
ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
[5-hydroxy-2-(2-phenylethyl)pentyl] acetate
CID 139794591

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-3,7-diethyl-9-phenylnonan-2-one?
The IUPAC name of (3S,7R)-3,7-diethyl-9-phenylnonan-2-one (CID 101041675) is (3S,7R)-3,7-diethyl-9-phenylnonan-2-one.
What is the SMILES notation for (3S,7R)-3,7-diethyl-9-phenylnonan-2-one?
The canonical SMILES for (3S,7R)-3,7-diethyl-9-phenylnonan-2-one is CC[C@H](CCC[C@H](CC)C(C)=O)CCc1ccccc1.
What is the InChIKey of (3S,7R)-3,7-diethyl-9-phenylnonan-2-one?
The InChIKey is VGHMBMCQWSCFEH-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H30O/c1-4-17(12-9-13-19(5-2)16(3)20)14-15-18-10-7-6-8-11-18/h6-8,10-11,17,19H,4-5,9,12-15H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of (3S,7R)-3,7-diethyl-9-phenylnonan-2-one?
(3S,7R)-3,7-diethyl-9-phenylnonan-2-one has a molecular weight of 274.45 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3,7-diethyl-9-phenylnonan-2-one is sourced from PubChem (CID 101041675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).