1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one

C17H22O3 — CID 10989453

IUPAC1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one
SMILESO=C(C#CC1(O)CCCCC1)C#CC1(O)CCCCC1
InChIInChI=1S/C17H22O3/c18-15(7-13-16(19)9-3-1-4-10-16)8-14-17(20)11-5-2-6-12-17/h19-20H,1-6,9-12H2
InChIKeyBNRJIRDSVTVKAX-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.95
Rot. Bonds

About 1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one

1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one (PubChem CID 10989453) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one.

Molecular Properties

Compound Name1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one
PubChem CID10989453
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one
SMILESO=C(C#CC1(O)CCCCC1)C#CC1(O)CCCCC1
InChIInChI=1S/C17H22O3/c18-15(7-13-16(19)9-3-1-4-10-16)8-14-17(20)11-5-2-6-12-17/h19-20H,1-6,9-12H2
InChIKeyBNRJIRDSVTVKAX-UHFFFAOYSA-N
XLogP1.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'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 1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one?
The IUPAC name of 1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one (CID 10989453) is 1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one.
What is the SMILES notation for 1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one?
The canonical SMILES for 1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one is O=C(C#CC1(O)CCCCC1)C#CC1(O)CCCCC1.
What is the InChIKey of 1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one?
The InChIKey is BNRJIRDSVTVKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c18-15(7-13-16(19)9-3-1-4-10-16)8-14-17(20)11-5-2-6-12-17/h19-20H,1-6,9-12H2.
What are the key properties of 1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one?
1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one has a molecular weight of 274.36 g/mol, XLogP of 1.95, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(1-hydroxycyclohexyl)penta-1,4-diyn-3-one is sourced from PubChem (CID 10989453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).