3-butyl-5,5-dimethylocta-3,7-dien-2-one

C14H24O — CID 54316770

IUPAC3-butyl-5,5-dimethylocta-3,7-dien-2-one
SMILESC=CCC(C)(C)C=C(CCCC)C(C)=O
InChIInChI=1S/C14H24O/c1-6-8-9-13(12(3)15)11-14(4,5)10-7-2/h7,11H,2,6,8-10H2,1,3-5H3
InChIKeySOTRFPRORCAJBS-UHFFFAOYSA-N
MW208.34 g/mol
LogP4.29
Rot. Bonds7

About 3-butyl-5,5-dimethylocta-3,7-dien-2-one

3-butyl-5,5-dimethylocta-3,7-dien-2-one (PubChem CID 54316770) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 3-butyl-5,5-dimethylocta-3,7-dien-2-one.

Molecular Properties

Compound Name3-butyl-5,5-dimethylocta-3,7-dien-2-one
PubChem CID54316770
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name3-butyl-5,5-dimethylocta-3,7-dien-2-one
SMILESC=CCC(C)(C)C=C(CCCC)C(C)=O
InChIInChI=1S/C14H24O/c1-6-8-9-13(12(3)15)11-14(4,5)10-7-2/h7,11H,2,6,8-10H2,1,3-5H3
InChIKeySOTRFPRORCAJBS-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 10104052
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CID 3017847
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CID 143941758
3-ethenyl-3-prop-2-enylheptan-2-one
CID 20501801
6,6-dimethylnon-8-en-2-one
CID 146166947
(Z)-9,9-dimethyl-8-methylidenedec-6-en-5-one
CID 91607880
2-carboxypent-4-en-2-yl-ethyl-dimethylazanium
CID 87400089
6,6,9-trimethyldec-8-en-5-one
CID 59350132
non-1-ene-4,4-diol
CID 87592774
7-hydroxy-7-prop-2-enyldodecan-6-one
CID 88832433
2-fluoro-2-prop-2-enyloctadecanoic acid
CID 87607806
dipentyl 2-methyl-2-prop-2-enylpropanedioate
CID 171777546

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,5-dimethylocta-3,7-dien-2-one?
The IUPAC name of 3-butyl-5,5-dimethylocta-3,7-dien-2-one (CID 54316770) is 3-butyl-5,5-dimethylocta-3,7-dien-2-one.
What is the SMILES notation for 3-butyl-5,5-dimethylocta-3,7-dien-2-one?
The canonical SMILES for 3-butyl-5,5-dimethylocta-3,7-dien-2-one is C=CCC(C)(C)C=C(CCCC)C(C)=O.
What is the InChIKey of 3-butyl-5,5-dimethylocta-3,7-dien-2-one?
The InChIKey is SOTRFPRORCAJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-6-8-9-13(12(3)15)11-14(4,5)10-7-2/h7,11H,2,6,8-10H2,1,3-5H3.
What are the key properties of 3-butyl-5,5-dimethylocta-3,7-dien-2-one?
3-butyl-5,5-dimethylocta-3,7-dien-2-one has a molecular weight of 208.34 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,5-dimethylocta-3,7-dien-2-one is sourced from PubChem (CID 54316770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).