(5S)-4,5-dimethylocta-1,7-diyne-3,6-dione

C10H10O2 — CID 159702482

IUPAC(5S)-4,5-dimethylocta-1,7-diyne-3,6-dione
SMILESC#CC(=O)C(C)[C@H](C)C(=O)C#C
InChIInChI=1S/C10H10O2/c1-5-9(11)7(3)8(4)10(12)6-2/h1-2,7-8H,3-4H3/t7-,8?/m0/s1
InChIKeyUXVUUFXURDNMQL-JAMMHHFISA-N
MW162.19 g/mol
LogP0.66
Rot. Bonds3

About (5S)-4,5-dimethylocta-1,7-diyne-3,6-dione

(5S)-4,5-dimethylocta-1,7-diyne-3,6-dione (PubChem CID 159702482) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is (5S)-4,5-dimethylocta-1,7-diyne-3,6-dione.

Molecular Properties

Compound Name(5S)-4,5-dimethylocta-1,7-diyne-3,6-dione
PubChem CID159702482
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name(5S)-4,5-dimethylocta-1,7-diyne-3,6-dione
SMILESC#CC(=O)C(C)[C@H](C)C(=O)C#C
InChIInChI=1S/C10H10O2/c1-5-9(11)7(3)8(4)10(12)6-2/h1-2,7-8H,3-4H3/t7-,8?/m0/s1
InChIKeyUXVUUFXURDNMQL-JAMMHHFISA-N
XLogP0.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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4-(aminomethyl)hept-1-yn-3-one
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molecular hydrogen;N-propan-2-ylprop-2-ynamide
CID 164911738
5-methyl-4-phenylhept-1-yn-3-one
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4-(3-bromophenyl)pent-1-yn-3-one
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3-(1-hydroxyethyl)-2-methylpent-4-ynamide
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4-methylhex-5-ynoic acid
CID 54051986
2-propan-2-ylbut-3-ynoic acid
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methane;prop-2-ynoic acid
CID 173375063
prop-2-ynoic acid;titanium
CID 18781419

Frequently Asked Questions

What is the IUPAC name of (5S)-4,5-dimethylocta-1,7-diyne-3,6-dione?
The IUPAC name of (5S)-4,5-dimethylocta-1,7-diyne-3,6-dione (CID 159702482) is (5S)-4,5-dimethylocta-1,7-diyne-3,6-dione.
What is the SMILES notation for (5S)-4,5-dimethylocta-1,7-diyne-3,6-dione?
The canonical SMILES for (5S)-4,5-dimethylocta-1,7-diyne-3,6-dione is C#CC(=O)C(C)[C@H](C)C(=O)C#C.
What is the InChIKey of (5S)-4,5-dimethylocta-1,7-diyne-3,6-dione?
The InChIKey is UXVUUFXURDNMQL-JAMMHHFISA-N. The full InChI is InChI=1S/C10H10O2/c1-5-9(11)7(3)8(4)10(12)6-2/h1-2,7-8H,3-4H3/t7-,8?/m0/s1.
What are the key properties of (5S)-4,5-dimethylocta-1,7-diyne-3,6-dione?
(5S)-4,5-dimethylocta-1,7-diyne-3,6-dione has a molecular weight of 162.19 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,5-dimethylocta-1,7-diyne-3,6-dione is sourced from PubChem (CID 159702482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).