8-prop-2-ynylundecane-2,6,9-trione

C14H20O3 — CID 158380827

IUPAC8-prop-2-ynylundecane-2,6,9-trione
SMILESC#CCC(CC(=O)CCCC(C)=O)C(=O)CC
InChIInChI=1S/C14H20O3/c1-4-7-12(14(17)5-2)10-13(16)9-6-8-11(3)15/h1,12H,5-10H2,2-3H3
InChIKeyVGNHLDNECQODDP-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.32
Rot. Bonds9

About 8-prop-2-ynylundecane-2,6,9-trione

8-prop-2-ynylundecane-2,6,9-trione (PubChem CID 158380827) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 8-prop-2-ynylundecane-2,6,9-trione.

Molecular Properties

Compound Name8-prop-2-ynylundecane-2,6,9-trione
PubChem CID158380827
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name8-prop-2-ynylundecane-2,6,9-trione
SMILESC#CCC(CC(=O)CCCC(C)=O)C(=O)CC
InChIInChI=1S/C14H20O3/c1-4-7-12(14(17)5-2)10-13(16)9-6-8-11(3)15/h1,12H,5-10H2,2-3H3
InChIKeyVGNHLDNECQODDP-UHFFFAOYSA-N
XLogP2.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione
CID 158380821
nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
5-propanoylnonane-3,7-dione
CID 58659698
pentadecane-2,13-dione
CID 58143587
11-(4-aminobutyl)henicosane-2,9,12,19-tetrone
CID 163693640
pentadecane-2,7,13-trione
CID 154620463
decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione
CID 91087282
octane-2,6-dione;oxolane
CID 174943370
7-acetyldecane-2,5,9-trione
CID 57070336
2,4,8-trioxononanoic acid
CID 89306169
tridecane-2,6,8-trione
CID 154620495

Frequently Asked Questions

What is the IUPAC name of 8-prop-2-ynylundecane-2,6,9-trione?
The IUPAC name of 8-prop-2-ynylundecane-2,6,9-trione (CID 158380827) is 8-prop-2-ynylundecane-2,6,9-trione.
What is the SMILES notation for 8-prop-2-ynylundecane-2,6,9-trione?
The canonical SMILES for 8-prop-2-ynylundecane-2,6,9-trione is C#CCC(CC(=O)CCCC(C)=O)C(=O)CC.
What is the InChIKey of 8-prop-2-ynylundecane-2,6,9-trione?
The InChIKey is VGNHLDNECQODDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-7-12(14(17)5-2)10-13(16)9-6-8-11(3)15/h1,12H,5-10H2,2-3H3.
What are the key properties of 8-prop-2-ynylundecane-2,6,9-trione?
8-prop-2-ynylundecane-2,6,9-trione has a molecular weight of 236.31 g/mol, XLogP of 2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-ynylundecane-2,6,9-trione is sourced from PubChem (CID 158380827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).