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

C15H18O3 — CID 11075741

IUPAC1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one
SMILESO=C(C#CC1(O)CCCC1)C#CC1(O)CCCC1
InChIInChI=1S/C15H18O3/c16-13(5-11-14(17)7-1-2-8-14)6-12-15(18)9-3-4-10-15/h17-18H,1-4,7-10H2
InChIKeyOHDJVVSSLBUWDD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.17
Rot. Bonds

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

1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one (PubChem CID 11075741) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one.

Molecular Properties

Compound Name1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one
PubChem CID11075741
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one
SMILESO=C(C#CC1(O)CCCC1)C#CC1(O)CCCC1
InChIInChI=1S/C15H18O3/c16-13(5-11-14(17)7-1-2-8-14)6-12-15(18)9-3-4-10-15/h17-18H,1-4,7-10H2
InChIKeyOHDJVVSSLBUWDD-UHFFFAOYSA-N
XLogP1.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.17
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-hydroxycyclopentyl)penta-1,4-diyn-3-one?
The IUPAC name of 1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one (CID 11075741) is 1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one.
What is the SMILES notation for 1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one?
The canonical SMILES for 1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one is O=C(C#CC1(O)CCCC1)C#CC1(O)CCCC1.
What is the InChIKey of 1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one?
The InChIKey is OHDJVVSSLBUWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-13(5-11-14(17)7-1-2-8-14)6-12-15(18)9-3-4-10-15/h17-18H,1-4,7-10H2.
What are the key properties of 1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one?
1,5-bis(1-hydroxycyclopentyl)penta-1,4-diyn-3-one has a molecular weight of 246.31 g/mol, XLogP of 1.17, 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-hydroxycyclopentyl)penta-1,4-diyn-3-one is sourced from PubChem (CID 11075741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).