3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione

C16H26O3 — CID 10978408

IUPAC3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione
SMILESCCCCCCC(O)c1c(CCCCC)c(=O)c1=O
InChIInChI=1S/C16H26O3/c1-3-5-7-9-11-13(17)14-12(10-8-6-4-2)15(18)16(14)19/h13,17H,3-11H2,1-2H3
InChIKeyHCZUMHGMFMZOAC-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.02
Rot. Bonds10

About 3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione

3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione (PubChem CID 10978408) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione
PubChem CID10978408
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione
SMILESCCCCCCC(O)c1c(CCCCC)c(=O)c1=O
InChIInChI=1S/C16H26O3/c1-3-5-7-9-11-13(17)14-12(10-8-6-4-2)15(18)16(14)19/h13,17H,3-11H2,1-2H3
InChIKeyHCZUMHGMFMZOAC-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione (CID 10978408) is 3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione is CCCCCCC(O)c1c(CCCCC)c(=O)c1=O.
What is the InChIKey of 3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione?
The InChIKey is HCZUMHGMFMZOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-3-5-7-9-11-13(17)14-12(10-8-6-4-2)15(18)16(14)19/h13,17H,3-11H2,1-2H3.
What are the key properties of 3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione?
3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione has a molecular weight of 266.38 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyheptyl)-4-pentylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10978408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).