6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one

C20H32O4 — CID 157370174

IUPAC6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCOCCCC(=O)COC1C#CCCCCC1
InChIInChI=1S/C20H32O4/c1-17(2)20(22)13-9-15-23-14-8-10-18(21)16-24-19-11-6-4-3-5-7-12-19/h17,19H,3-6,8-11,13-16H2,1-2H3
InChIKeyKXCATPNNCRRWAX-UHFFFAOYSA-N
MW336.47 g/mol
LogP3.71
Rot. Bonds12

About 6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one

6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one (PubChem CID 157370174) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one.

Molecular Properties

Compound Name6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one
PubChem CID157370174
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCOCCCC(=O)COC1C#CCCCCC1
InChIInChI=1S/C20H32O4/c1-17(2)20(22)13-9-15-23-14-8-10-18(21)16-24-19-11-6-4-3-5-7-12-19/h17,19H,3-6,8-11,13-16H2,1-2H3
InChIKeyKXCATPNNCRRWAX-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one?
The IUPAC name of 6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one (CID 157370174) is 6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one.
What is the SMILES notation for 6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one?
The canonical SMILES for 6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one is CC(C)C(=O)CCCOCCCC(=O)COC1C#CCCCCC1.
What is the InChIKey of 6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one?
The InChIKey is KXCATPNNCRRWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-17(2)20(22)13-9-15-23-14-8-10-18(21)16-24-19-11-6-4-3-5-7-12-19/h17,19H,3-6,8-11,13-16H2,1-2H3.
What are the key properties of 6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one?
6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one has a molecular weight of 336.47 g/mol, XLogP of 3.71, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one is sourced from PubChem (CID 157370174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).