4-but-3-en-2-ylheptane-3,5-dione

C11H18O2 — CID 21490479

IUPAC4-but-3-en-2-ylheptane-3,5-dione
SMILESC=CC(C)C(C(=O)CC)C(=O)CC
InChIInChI=1S/C11H18O2/c1-5-8(4)11(9(12)6-2)10(13)7-3/h5,8,11H,1,6-7H2,2-4H3
InChIKeySJRBCCDQTMXQEY-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.38
Rot. Bonds6

About 4-but-3-en-2-ylheptane-3,5-dione

4-but-3-en-2-ylheptane-3,5-dione (PubChem CID 21490479) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-but-3-en-2-ylheptane-3,5-dione.

Molecular Properties

Compound Name4-but-3-en-2-ylheptane-3,5-dione
PubChem CID21490479
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-but-3-en-2-ylheptane-3,5-dione
SMILESC=CC(C)C(C(=O)CC)C(=O)CC
InChIInChI=1S/C11H18O2/c1-5-8(4)11(9(12)6-2)10(13)7-3/h5,8,11H,1,6-7H2,2-4H3
InChIKeySJRBCCDQTMXQEY-UHFFFAOYSA-N
XLogP2.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-but-3-en-2-yl]propanedioic acid
CID 87149049
[(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate
CID 11715459
4-ethylhex-5-en-3-one
CID 130029751
bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate
CID 171777591
4-methylhept-1-ene-3,5-dione
CID 12712038
(4R,6S,8S)-4,6,8-trimethyldec-9-en-3-one
CID 132821545
(3S,4S)-3,4-dimethylnon-1-en-5-one
CID 15415993
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
prop-2-enyl 2-methyl-3-oxopentanoate
CID 11805176
3,4-dimethylhexa-1,5-diene
CID 521244
buta-1,3-diene;propanoic acid
CID 175603482
2-butan-2-yl-3-oxopentanoic acid
CID 162254851

Frequently Asked Questions

What is the IUPAC name of 4-but-3-en-2-ylheptane-3,5-dione?
The IUPAC name of 4-but-3-en-2-ylheptane-3,5-dione (CID 21490479) is 4-but-3-en-2-ylheptane-3,5-dione.
What is the SMILES notation for 4-but-3-en-2-ylheptane-3,5-dione?
The canonical SMILES for 4-but-3-en-2-ylheptane-3,5-dione is C=CC(C)C(C(=O)CC)C(=O)CC.
What is the InChIKey of 4-but-3-en-2-ylheptane-3,5-dione?
The InChIKey is SJRBCCDQTMXQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-8(4)11(9(12)6-2)10(13)7-3/h5,8,11H,1,6-7H2,2-4H3.
What are the key properties of 4-but-3-en-2-ylheptane-3,5-dione?
4-but-3-en-2-ylheptane-3,5-dione has a molecular weight of 182.26 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-ylheptane-3,5-dione is sourced from PubChem (CID 21490479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).