4,8-ditert-butylundeca-4,7-dien-6-one

C19H34O — CID 139998297

IUPAC4,8-ditert-butylundeca-4,7-dien-6-one
SMILESCCCC(=CC(=O)C=C(CCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O/c1-9-11-15(18(3,4)5)13-17(20)14-16(12-10-2)19(6,7)8/h13-14H,9-12H2,1-8H3
InChIKeyVBWZPQQUFRLFFZ-UHFFFAOYSA-N
MW278.48 g/mol
LogP6.10
Rot. Bonds6

About 4,8-ditert-butylundeca-4,7-dien-6-one

4,8-ditert-butylundeca-4,7-dien-6-one (PubChem CID 139998297) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is 4,8-ditert-butylundeca-4,7-dien-6-one.

Molecular Properties

Compound Name4,8-ditert-butylundeca-4,7-dien-6-one
PubChem CID139998297
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name4,8-ditert-butylundeca-4,7-dien-6-one
SMILESCCCC(=CC(=O)C=C(CCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O/c1-9-11-15(18(3,4)5)13-17(20)14-16(12-10-2)19(6,7)8/h13-14H,9-12H2,1-8H3
InChIKeyVBWZPQQUFRLFFZ-UHFFFAOYSA-N
XLogP6.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-tert-butyloct-4-ene
CID 140632550
4,8-di(propan-2-yl)undeca-4,7-dien-6-one
CID 139998521
tert-butyl 3-aminohex-2-enoate
CID 86021174
2-methylbutan-2-ol;pentan-2-one
CID 88715177
palladium;pentan-2-one
CID 174766041
pentan-2-one;zinc
CID 88629307
ethyl 3-ethyl-4,4-dimethylpent-2-enoate
CID 71421624
(E)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one
CID 86767328
hexan-2-one;2,2,4,4-tetramethylpentan-3-one
CID 87147790
ethane;3-fluoro-3-methylpentane;pentan-2-one
CID 142363622
4-tert-butyloct-3-ene
CID 123879820
butanoic acid;4-oxopentanoic acid
CID 87275354

Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butylundeca-4,7-dien-6-one?
The IUPAC name of 4,8-ditert-butylundeca-4,7-dien-6-one (CID 139998297) is 4,8-ditert-butylundeca-4,7-dien-6-one.
What is the SMILES notation for 4,8-ditert-butylundeca-4,7-dien-6-one?
The canonical SMILES for 4,8-ditert-butylundeca-4,7-dien-6-one is CCCC(=CC(=O)C=C(CCC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4,8-ditert-butylundeca-4,7-dien-6-one?
The InChIKey is VBWZPQQUFRLFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O/c1-9-11-15(18(3,4)5)13-17(20)14-16(12-10-2)19(6,7)8/h13-14H,9-12H2,1-8H3.
What are the key properties of 4,8-ditert-butylundeca-4,7-dien-6-one?
4,8-ditert-butylundeca-4,7-dien-6-one has a molecular weight of 278.48 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butylundeca-4,7-dien-6-one is sourced from PubChem (CID 139998297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).