5-methyl-4-propylheptane-2,3-dione

C11H20O2 — CID 143352609

IUPAC5-methyl-4-propylheptane-2,3-dione
SMILESCCCC(C(=O)C(C)=O)C(C)CC
InChIInChI=1S/C11H20O2/c1-5-7-10(8(3)6-2)11(13)9(4)12/h8,10H,5-7H2,1-4H3
InChIKeyHMAMNPABVIMBAV-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.61
Rot. Bonds6

About 5-methyl-4-propylheptane-2,3-dione

5-methyl-4-propylheptane-2,3-dione (PubChem CID 143352609) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 5-methyl-4-propylheptane-2,3-dione.

Molecular Properties

Compound Name5-methyl-4-propylheptane-2,3-dione
PubChem CID143352609
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name5-methyl-4-propylheptane-2,3-dione
SMILESCCCC(C(=O)C(C)=O)C(C)CC
InChIInChI=1S/C11H20O2/c1-5-7-10(8(3)6-2)11(13)9(4)12/h8,10H,5-7H2,1-4H3
InChIKeyHMAMNPABVIMBAV-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.61
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

3-methyl-2-propylpentanoic acid
CID 54305821
4-ethyl-5-hydroxyhexane-2,3-dione
CID 90904754
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
5,7-diethyl-4,8-dimethylundecan-6-one
CID 139977052
3-methylhexan-2-yl 2-methylbutanoate
CID 129131551
2-butan-2-ylpentadecanoic acid
CID 87442316
(4R)-4-propyloctane-2,3-dione
CID 91312315
(2R)-pentane-1,1,2-tricarboxylic acid
CID 54153831
ethyl 2,3-dimethylpentanoate
CID 55255239
2-pentan-2-ylpropanedioic acid
CID 11469359
2-(1-ethoxypropan-2-yl)pentanoic acid
CID 172824174
(3R)-3,4-dimethylheptane
CID 59819300

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-propylheptane-2,3-dione?
The IUPAC name of 5-methyl-4-propylheptane-2,3-dione (CID 143352609) is 5-methyl-4-propylheptane-2,3-dione.
What is the SMILES notation for 5-methyl-4-propylheptane-2,3-dione?
The canonical SMILES for 5-methyl-4-propylheptane-2,3-dione is CCCC(C(=O)C(C)=O)C(C)CC.
What is the InChIKey of 5-methyl-4-propylheptane-2,3-dione?
The InChIKey is HMAMNPABVIMBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-7-10(8(3)6-2)11(13)9(4)12/h8,10H,5-7H2,1-4H3.
What are the key properties of 5-methyl-4-propylheptane-2,3-dione?
5-methyl-4-propylheptane-2,3-dione has a molecular weight of 184.28 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-propylheptane-2,3-dione is sourced from PubChem (CID 143352609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).