2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one

C18H32O4 — CID 22910855

IUPAC2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one
SMILESCCCCCCC1(O)C(=O)C(OCCCC)=C1OCCCC
InChIInChI=1S/C18H32O4/c1-4-7-10-11-12-18(20)16(19)15(21-13-8-5-2)17(18)22-14-9-6-3/h20H,4-14H2,1-3H3
InChIKeyPKDJXFWORMFYIY-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.12
Rot. Bonds13

About 2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one

2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one (PubChem CID 22910855) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one
PubChem CID22910855
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one
SMILESCCCCCCC1(O)C(=O)C(OCCCC)=C1OCCCC
InChIInChI=1S/C18H32O4/c1-4-7-10-11-12-18(20)16(19)15(21-13-8-5-2)17(18)22-14-9-6-3/h20H,4-14H2,1-3H3
InChIKeyPKDJXFWORMFYIY-UHFFFAOYSA-N
XLogP4.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one (CID 22910855) is 2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one is CCCCCCC1(O)C(=O)C(OCCCC)=C1OCCCC.
What is the InChIKey of 2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one?
The InChIKey is PKDJXFWORMFYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-7-10-11-12-18(20)16(19)15(21-13-8-5-2)17(18)22-14-9-6-3/h20H,4-14H2,1-3H3.
What are the key properties of 2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one?
2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one has a molecular weight of 312.45 g/mol, XLogP of 4.12, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 22910855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).