4,4-bis(prop-2-ynyl)heptane-3,5-dione

C13H16O2 — CID 12955169

IUPAC4,4-bis(prop-2-ynyl)heptane-3,5-dione
SMILESC#CCC(CC#C)(C(=O)CC)C(=O)CC
InChIInChI=1S/C13H16O2/c1-5-9-13(10-6-2,11(14)7-3)12(15)8-4/h1-2H,7-10H2,3-4H3
InChIKeyVHOGYYLXMPNSQU-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.98
Rot. Bonds6

About 4,4-bis(prop-2-ynyl)heptane-3,5-dione

4,4-bis(prop-2-ynyl)heptane-3,5-dione (PubChem CID 12955169) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4,4-bis(prop-2-ynyl)heptane-3,5-dione.

Molecular Properties

Compound Name4,4-bis(prop-2-ynyl)heptane-3,5-dione
PubChem CID12955169
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4,4-bis(prop-2-ynyl)heptane-3,5-dione
SMILESC#CCC(CC#C)(C(=O)CC)C(=O)CC
InChIInChI=1S/C13H16O2/c1-5-9-13(10-6-2,11(14)7-3)12(15)8-4/h1-2H,7-10H2,3-4H3
InChIKeyVHOGYYLXMPNSQU-UHFFFAOYSA-N
XLogP1.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(prop-2-ynyl)heptane-3,5-dione?
The IUPAC name of 4,4-bis(prop-2-ynyl)heptane-3,5-dione (CID 12955169) is 4,4-bis(prop-2-ynyl)heptane-3,5-dione.
What is the SMILES notation for 4,4-bis(prop-2-ynyl)heptane-3,5-dione?
The canonical SMILES for 4,4-bis(prop-2-ynyl)heptane-3,5-dione is C#CCC(CC#C)(C(=O)CC)C(=O)CC.
What is the InChIKey of 4,4-bis(prop-2-ynyl)heptane-3,5-dione?
The InChIKey is VHOGYYLXMPNSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-5-9-13(10-6-2,11(14)7-3)12(15)8-4/h1-2H,7-10H2,3-4H3.
What are the key properties of 4,4-bis(prop-2-ynyl)heptane-3,5-dione?
4,4-bis(prop-2-ynyl)heptane-3,5-dione has a molecular weight of 204.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(prop-2-ynyl)heptane-3,5-dione is sourced from PubChem (CID 12955169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).