3-butyl-6-hydroxyhept-6-en-2-one

C11H20O2 — CID 142382833

IUPAC3-butyl-6-hydroxyhept-6-en-2-one
SMILESC=C(O)CCC(CCCC)C(C)=O
InChIInChI=1S/C11H20O2/c1-4-5-6-11(10(3)13)8-7-9(2)12/h11-12H,2,4-8H2,1,3H3
InChIKeyGKQDUUSSWUUPMQ-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.23
Rot. Bonds7

About 3-butyl-6-hydroxyhept-6-en-2-one

3-butyl-6-hydroxyhept-6-en-2-one (PubChem CID 142382833) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-butyl-6-hydroxyhept-6-en-2-one.

Molecular Properties

Compound Name3-butyl-6-hydroxyhept-6-en-2-one
PubChem CID142382833
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-butyl-6-hydroxyhept-6-en-2-one
SMILESC=C(O)CCC(CCCC)C(C)=O
InChIInChI=1S/C11H20O2/c1-4-5-6-11(10(3)13)8-7-9(2)12/h11-12H,2,4-8H2,1,3H3
InChIKeyGKQDUUSSWUUPMQ-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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tetrakis(2-ethylhexanoic acid);hafnium
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CID 87702087
CID 87702087
2-methylidene-3-pentyloctanoic acid
CID 87510029
methyl 5-acetyldecanoate
CID 101282210
N-(2-acetylhexyl)-N-hydroxyformamide
CID 142881718
2-acetylhexyl(trimethyl)azanium iodide
CID 86118894
azane;2,7-dibutyloctanedioic acid
CID 174821009
methyl 6-acetyldodecanoate
CID 101282225

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-hydroxyhept-6-en-2-one?
The IUPAC name of 3-butyl-6-hydroxyhept-6-en-2-one (CID 142382833) is 3-butyl-6-hydroxyhept-6-en-2-one.
What is the SMILES notation for 3-butyl-6-hydroxyhept-6-en-2-one?
The canonical SMILES for 3-butyl-6-hydroxyhept-6-en-2-one is C=C(O)CCC(CCCC)C(C)=O.
What is the InChIKey of 3-butyl-6-hydroxyhept-6-en-2-one?
The InChIKey is GKQDUUSSWUUPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-5-6-11(10(3)13)8-7-9(2)12/h11-12H,2,4-8H2,1,3H3.
What are the key properties of 3-butyl-6-hydroxyhept-6-en-2-one?
3-butyl-6-hydroxyhept-6-en-2-one has a molecular weight of 184.28 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-hydroxyhept-6-en-2-one is sourced from PubChem (CID 142382833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).