2-methyl-2-oct-3-ynylcyclopentane-1,3-dione

C14H20O2 — CID 10331063

IUPAC2-methyl-2-oct-3-ynylcyclopentane-1,3-dione
SMILESCCCCC#CCCC1(C)C(=O)CCC1=O
InChIInChI=1S/C14H20O2/c1-3-4-5-6-7-8-11-14(2)12(15)9-10-13(14)16/h3-5,8-11H2,1-2H3
InChIKeyHGYIMZOPVWJEEF-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.90
Rot. Bonds4

About 2-methyl-2-oct-3-ynylcyclopentane-1,3-dione

2-methyl-2-oct-3-ynylcyclopentane-1,3-dione (PubChem CID 10331063) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-methyl-2-oct-3-ynylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-oct-3-ynylcyclopentane-1,3-dione
PubChem CID10331063
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-methyl-2-oct-3-ynylcyclopentane-1,3-dione
SMILESCCCCC#CCCC1(C)C(=O)CCC1=O
InChIInChI=1S/C14H20O2/c1-3-4-5-6-7-8-11-14(2)12(15)9-10-13(14)16/h3-5,8-11H2,1-2H3
InChIKeyHGYIMZOPVWJEEF-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-Cyclopentanedione, 2-methyl-2-(3-oxobutyl)-
CID 11063040
2-Methyl-2-prop-2-ynylcyclopentane-1,3-dione
CID 4180576
Cyclopentanone, 2-acetyl-2-(3-oxobutyl)-
CID 11229358
2-Ethyl-2-(3-oxobutyl)cyclopentane-1,3-dione
CID 14411668
Cyclopentanone, 2-pentyl-3-(2-oxopropyl)
CID 89832690
1,3-Cyclopentanedione, 2-ethyl-2-methyl-
CID 574386
1,3-Cyclopentanedione, 2,2-diethyl-
CID 10464532
1-(1-Ethylcyclopentyl)propan-2-one
CID 85705271
2-Methyl-2-propyl-1,3-cyclopentanedione
CID 12768974
(2S)-2-methyl-2-(2-oxopropyl)cyclopentan-1-one
CID 45098391
2-Methyl-2-prop-2-ynylcyclopentan-1-one
CID 72784709
(2R)-2-methyl-2-(2-oxopropyl)cyclopentan-1-one
CID 100985576

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-oct-3-ynylcyclopentane-1,3-dione?
The IUPAC name of 2-methyl-2-oct-3-ynylcyclopentane-1,3-dione (CID 10331063) is 2-methyl-2-oct-3-ynylcyclopentane-1,3-dione.
What is the SMILES notation for 2-methyl-2-oct-3-ynylcyclopentane-1,3-dione?
The canonical SMILES for 2-methyl-2-oct-3-ynylcyclopentane-1,3-dione is CCCCC#CCCC1(C)C(=O)CCC1=O.
What is the InChIKey of 2-methyl-2-oct-3-ynylcyclopentane-1,3-dione?
The InChIKey is HGYIMZOPVWJEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-4-5-6-7-8-11-14(2)12(15)9-10-13(14)16/h3-5,8-11H2,1-2H3.
What are the key properties of 2-methyl-2-oct-3-ynylcyclopentane-1,3-dione?
2-methyl-2-oct-3-ynylcyclopentane-1,3-dione has a molecular weight of 220.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-oct-3-ynylcyclopentane-1,3-dione is sourced from PubChem (CID 10331063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).