7,7-dimethyl-3-propan-2-yloct-5-yn-2-one

C13H22O — CID 130478596

IUPAC7,7-dimethyl-3-propan-2-yloct-5-yn-2-one
SMILESCC(=O)C(CC#CC(C)(C)C)C(C)C
InChIInChI=1S/C13H22O/c1-10(2)12(11(3)14)8-7-9-13(4,5)6/h10,12H,8H2,1-6H3
InChIKeyAHRTVZYFHOEQDP-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.29
Rot. Bonds3

About 7,7-dimethyl-3-propan-2-yloct-5-yn-2-one

7,7-dimethyl-3-propan-2-yloct-5-yn-2-one (PubChem CID 130478596) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 7,7-dimethyl-3-propan-2-yloct-5-yn-2-one.

Molecular Properties

Compound Name7,7-dimethyl-3-propan-2-yloct-5-yn-2-one
PubChem CID130478596
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name7,7-dimethyl-3-propan-2-yloct-5-yn-2-one
SMILESCC(=O)C(CC#CC(C)(C)C)C(C)C
InChIInChI=1S/C13H22O/c1-10(2)12(11(3)14)8-7-9-13(4,5)6/h10,12H,8H2,1-6H3
InChIKeyAHRTVZYFHOEQDP-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6,6-trimethylhept-4-ynoic acid
CID 21307528
(3R,8S)-8-acetyl-9-methyl-3-propan-2-yldec-5-ynal;iodoform
CID 123242074
2,8,8-trimethylnon-6-yn-4-one
CID 130478662
7,7-dimethyloct-5-yn-3-ol
CID 12794181
5-hydroxy-3-propan-2-ylhexan-2-one
CID 79416894
6-methyl-3-propan-2-ylheptane-2,5-dione
CID 90730918
(E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 161098058
bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 161098059
[(4S)-4-acetyl-2,5-dimethylhexan-2-yl] carbamate
CID 155600204
2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one
CID 130478990
7,7,7-trifluoro-3-propan-2-ylheptan-2-one
CID 115514587
6-hydroxy-3-propan-2-ylhexan-2-one
CID 20681326

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-propan-2-yloct-5-yn-2-one?
The IUPAC name of 7,7-dimethyl-3-propan-2-yloct-5-yn-2-one (CID 130478596) is 7,7-dimethyl-3-propan-2-yloct-5-yn-2-one.
What is the SMILES notation for 7,7-dimethyl-3-propan-2-yloct-5-yn-2-one?
The canonical SMILES for 7,7-dimethyl-3-propan-2-yloct-5-yn-2-one is CC(=O)C(CC#CC(C)(C)C)C(C)C.
What is the InChIKey of 7,7-dimethyl-3-propan-2-yloct-5-yn-2-one?
The InChIKey is AHRTVZYFHOEQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-10(2)12(11(3)14)8-7-9-13(4,5)6/h10,12H,8H2,1-6H3.
What are the key properties of 7,7-dimethyl-3-propan-2-yloct-5-yn-2-one?
7,7-dimethyl-3-propan-2-yloct-5-yn-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-propan-2-yloct-5-yn-2-one is sourced from PubChem (CID 130478596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).