2,8,8-trimethyldec-1-ene-3,7-dione

C13H22O2 — CID 89037444

IUPAC2,8,8-trimethyldec-1-ene-3,7-dione
SMILESC=C(C)C(=O)CCCC(=O)C(C)(C)CC
InChIInChI=1S/C13H22O2/c1-6-13(4,5)12(15)9-7-8-11(14)10(2)3/h2,6-9H2,1,3-5H3
InChIKeyPPXJCCJQWOJCKK-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.31
Rot. Bonds7

About 2,8,8-trimethyldec-1-ene-3,7-dione

2,8,8-trimethyldec-1-ene-3,7-dione (PubChem CID 89037444) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2,8,8-trimethyldec-1-ene-3,7-dione.

Molecular Properties

Compound Name2,8,8-trimethyldec-1-ene-3,7-dione
PubChem CID89037444
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2,8,8-trimethyldec-1-ene-3,7-dione
SMILESC=C(C)C(=O)CCCC(=O)C(C)(C)CC
InChIInChI=1S/C13H22O2/c1-6-13(4,5)12(15)9-7-8-11(14)10(2)3/h2,6-9H2,1,3-5H3
InChIKeyPPXJCCJQWOJCKK-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyloct-1-en-3-one
CID 12585814
17,17-dimethyl-16-oxononadecanoic acid
CID 139454091
2-methyltridec-1-en-3-one
CID 91110358
2-methylhentriacont-1-en-3-one
CID 153436335
2-methylnonadec-1-en-3-one
CID 150628128
ethane;2-methyldodec-1-en-3-one
CID 143443601
(E)-3,8,8-trimethyldec-2-ene-4,7-dione
CID 129132648
2,2,6,6-tetramethyl-5-oxooctanenitrile
CID 137482752
6,6-difluoro-2-methylhept-1-en-3-one
CID 123315097
6-(2-methoxypropan-2-ylsilyl)-2-methylhex-1-en-3-one
CID 123495832
2,5,5,6,6-pentamethylhept-1-en-3-one
CID 130257344
heptane;2-methylpent-1-en-3-one
CID 142189704

Frequently Asked Questions

What is the IUPAC name of 2,8,8-trimethyldec-1-ene-3,7-dione?
The IUPAC name of 2,8,8-trimethyldec-1-ene-3,7-dione (CID 89037444) is 2,8,8-trimethyldec-1-ene-3,7-dione.
What is the SMILES notation for 2,8,8-trimethyldec-1-ene-3,7-dione?
The canonical SMILES for 2,8,8-trimethyldec-1-ene-3,7-dione is C=C(C)C(=O)CCCC(=O)C(C)(C)CC.
What is the InChIKey of 2,8,8-trimethyldec-1-ene-3,7-dione?
The InChIKey is PPXJCCJQWOJCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-6-13(4,5)12(15)9-7-8-11(14)10(2)3/h2,6-9H2,1,3-5H3.
What are the key properties of 2,8,8-trimethyldec-1-ene-3,7-dione?
2,8,8-trimethyldec-1-ene-3,7-dione has a molecular weight of 210.32 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,8-trimethyldec-1-ene-3,7-dione is sourced from PubChem (CID 89037444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).