3,7-diethyl-5-propan-2-ylnonane-4,6-dione

C16H30O2 — CID 19371371

IUPAC3,7-diethyl-5-propan-2-ylnonane-4,6-dione
SMILESCCC(CC)C(=O)C(C(=O)C(CC)CC)C(C)C
InChIInChI=1S/C16H30O2/c1-7-12(8-2)15(17)14(11(5)6)16(18)13(9-3)10-4/h11-14H,7-10H2,1-6H3
InChIKeyVMIFNHOKKAKFSR-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.27
Rot. Bonds9

About 3,7-diethyl-5-propan-2-ylnonane-4,6-dione

3,7-diethyl-5-propan-2-ylnonane-4,6-dione (PubChem CID 19371371) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 3,7-diethyl-5-propan-2-ylnonane-4,6-dione.

Molecular Properties

Compound Name3,7-diethyl-5-propan-2-ylnonane-4,6-dione
PubChem CID19371371
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name3,7-diethyl-5-propan-2-ylnonane-4,6-dione
SMILESCCC(CC)C(=O)C(C(=O)C(CC)CC)C(C)C
InChIInChI=1S/C16H30O2/c1-7-12(8-2)15(17)14(11(5)6)16(18)13(9-3)10-4/h11-14H,7-10H2,1-6H3
InChIKeyVMIFNHOKKAKFSR-UHFFFAOYSA-N
XLogP4.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-3,7-diethylnonane-4,6-dione
CID 19371353
2-amino-5-ethyl-3-methylheptan-4-one
CID 116612382
3,5-diethylnonan-4-one
CID 115785527
3,5-bis(bromomethyl)heptan-4-one
CID 88762991
3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one
CID 116709844
CID 87086045
CID 87086045
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
(4S)-4-ethyl-2,9-dimethyldecan-3-one
CID 164954852
3-hydroxy-2,5-dimethylheptan-4-one
CID 87066906
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
lithium 2-ethylbutanoate
CID 23681528

Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-5-propan-2-ylnonane-4,6-dione?
The IUPAC name of 3,7-diethyl-5-propan-2-ylnonane-4,6-dione (CID 19371371) is 3,7-diethyl-5-propan-2-ylnonane-4,6-dione.
What is the SMILES notation for 3,7-diethyl-5-propan-2-ylnonane-4,6-dione?
The canonical SMILES for 3,7-diethyl-5-propan-2-ylnonane-4,6-dione is CCC(CC)C(=O)C(C(=O)C(CC)CC)C(C)C.
What is the InChIKey of 3,7-diethyl-5-propan-2-ylnonane-4,6-dione?
The InChIKey is VMIFNHOKKAKFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-7-12(8-2)15(17)14(11(5)6)16(18)13(9-3)10-4/h11-14H,7-10H2,1-6H3.
What are the key properties of 3,7-diethyl-5-propan-2-ylnonane-4,6-dione?
3,7-diethyl-5-propan-2-ylnonane-4,6-dione has a molecular weight of 254.41 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-5-propan-2-ylnonane-4,6-dione is sourced from PubChem (CID 19371371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).