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

C15H24O3 — CID 15440098

IUPAC3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione
SMILESCCCCCc1c(C(O)CCCCC)c(=O)c1=O
InChIInChI=1S/C15H24O3/c1-3-5-7-9-11-13(15(18)14(11)17)12(16)10-8-6-4-2/h12,16H,3-10H2,1-2H3
InChIKeyMCCXPMMKBGINNW-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.63
Rot. Bonds9

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

3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione (PubChem CID 15440098) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione
PubChem CID15440098
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione
SMILESCCCCCc1c(C(O)CCCCC)c(=O)c1=O
InChIInChI=1S/C15H24O3/c1-3-5-7-9-11-13(15(18)14(11)17)12(16)10-8-6-4-2/h12,16H,3-10H2,1-2H3
InChIKeyMCCXPMMKBGINNW-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.63
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-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione (CID 15440098) is 3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione is CCCCCc1c(C(O)CCCCC)c(=O)c1=O.
What is the InChIKey of 3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione?
The InChIKey is MCCXPMMKBGINNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-5-7-9-11-13(15(18)14(11)17)12(16)10-8-6-4-2/h12,16H,3-10H2,1-2H3.
What are the key properties of 3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione?
3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione has a molecular weight of 252.35 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyhexyl)-4-pentylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15440098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).