(4R)-4-propyloctane-2,3-dione

C11H20O2 — CID 91312315

IUPAC(4R)-4-propyloctane-2,3-dione
SMILESCCCC[C@@H](CCC)C(=O)C(C)=O
InChIInChI=1S/C11H20O2/c1-4-6-8-10(7-5-2)11(13)9(3)12/h10H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyCVBDKCJKLVWVST-SNVBAGLBSA-N
MW184.28 g/mol
LogP2.75
Rot. Bonds7

About (4R)-4-propyloctane-2,3-dione

(4R)-4-propyloctane-2,3-dione (PubChem CID 91312315) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (4R)-4-propyloctane-2,3-dione.

Molecular Properties

Compound Name(4R)-4-propyloctane-2,3-dione
PubChem CID91312315
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(4R)-4-propyloctane-2,3-dione
SMILESCCCC[C@@H](CCC)C(=O)C(C)=O
InChIInChI=1S/C11H20O2/c1-4-6-8-10(7-5-2)11(13)9(3)12/h10H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyCVBDKCJKLVWVST-SNVBAGLBSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-propylhexanamide
CID 19818979
phosphane;2-propylhexanoic acid
CID 87429538
λ2-stannane;2-propylhexanoic acid
CID 174232814
3-butylundecan-2-one
CID 10922232
2-propylhexanehydrazide
CID 86746660
decane;2-methyl-4-nonyltetradec-1-en-3-one
CID 160597515
4-butyl-2-methyloctan-3-one
CID 171426152
CID 87702087
CID 87702087
2-propylhexadecanoic acid
CID 10040360
2-propylheptadecanoic acid
CID 22251985
2-hydroxyethyl 2-propylhexanoate
CID 58491956
azane;2,7-dibutyloctanedioic acid
CID 174821009

Frequently Asked Questions

What is the IUPAC name of (4R)-4-propyloctane-2,3-dione?
The IUPAC name of (4R)-4-propyloctane-2,3-dione (CID 91312315) is (4R)-4-propyloctane-2,3-dione.
What is the SMILES notation for (4R)-4-propyloctane-2,3-dione?
The canonical SMILES for (4R)-4-propyloctane-2,3-dione is CCCC[C@@H](CCC)C(=O)C(C)=O.
What is the InChIKey of (4R)-4-propyloctane-2,3-dione?
The InChIKey is CVBDKCJKLVWVST-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-8-10(7-5-2)11(13)9(3)12/h10H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of (4R)-4-propyloctane-2,3-dione?
(4R)-4-propyloctane-2,3-dione has a molecular weight of 184.28 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-propyloctane-2,3-dione is sourced from PubChem (CID 91312315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).