(4R)-4-propan-2-ylocta-1,7-diyn-3-one

C11H14O — CID 138981836

IUPAC(4R)-4-propan-2-ylocta-1,7-diyn-3-one
SMILESC#CCC[C@@H](C(=O)C#C)C(C)C
InChIInChI=1S/C11H14O/c1-5-7-8-10(9(3)4)11(12)6-2/h1-2,9-10H,7-8H2,3-4H3/t10-/m1/s1
InChIKeyFARPRIGCWFRSNG-SNVBAGLBSA-N
MW162.23 g/mol
LogP1.87
Rot. Bonds4

About (4R)-4-propan-2-ylocta-1,7-diyn-3-one

(4R)-4-propan-2-ylocta-1,7-diyn-3-one (PubChem CID 138981836) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (4R)-4-propan-2-ylocta-1,7-diyn-3-one.

Molecular Properties

Compound Name(4R)-4-propan-2-ylocta-1,7-diyn-3-one
PubChem CID138981836
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(4R)-4-propan-2-ylocta-1,7-diyn-3-one
SMILESC#CCC[C@@H](C(=O)C#C)C(C)C
InChIInChI=1S/C11H14O/c1-5-7-8-10(9(3)4)11(12)6-2/h1-2,9-10H,7-8H2,3-4H3/t10-/m1/s1
InChIKeyFARPRIGCWFRSNG-SNVBAGLBSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-propan-2-ylocta-1,7-diyn-3-one?
The IUPAC name of (4R)-4-propan-2-ylocta-1,7-diyn-3-one (CID 138981836) is (4R)-4-propan-2-ylocta-1,7-diyn-3-one.
What is the SMILES notation for (4R)-4-propan-2-ylocta-1,7-diyn-3-one?
The canonical SMILES for (4R)-4-propan-2-ylocta-1,7-diyn-3-one is C#CCC[C@@H](C(=O)C#C)C(C)C.
What is the InChIKey of (4R)-4-propan-2-ylocta-1,7-diyn-3-one?
The InChIKey is FARPRIGCWFRSNG-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14O/c1-5-7-8-10(9(3)4)11(12)6-2/h1-2,9-10H,7-8H2,3-4H3/t10-/m1/s1.
What are the key properties of (4R)-4-propan-2-ylocta-1,7-diyn-3-one?
(4R)-4-propan-2-ylocta-1,7-diyn-3-one has a molecular weight of 162.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-propan-2-ylocta-1,7-diyn-3-one is sourced from PubChem (CID 138981836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).