3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C13H16O3 — CID 10585007

IUPAC3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCCCCC#Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C13H16O3/c1-4-5-6-7-8-10-11(14)12(15)13(10)16-9(2)3/h9H,4-6H2,1-3H3
InChIKeyPDUWVBATKIIWOK-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.61
Rot. Bonds4

About 3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 10585007) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID10585007
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCCCCC#Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C13H16O3/c1-4-5-6-7-8-10-11(14)12(15)13(10)16-9(2)3/h9H,4-6H2,1-3H3
InChIKeyPDUWVBATKIIWOK-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene
CID 14968125
lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide
CID 23709649
3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione
CID 87354451
3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione
CID 11823591
1-di(propan-2-yloxy)phosphorylhex-1-yne
CID 101481080
1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene
CID 135074648
3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
CID 14715032
2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 10828230
pentadeca-5,10-diyne
CID 15530767
1-hex-1-ynylnaphthalene-2-carboxylic acid
CID 150320231
4,8-bis(hex-1-ynyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 56651463
methyl 2-hex-1-ynyl-3-methoxybenzoate
CID 22319715

Frequently Asked Questions

What is the IUPAC name of 3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 10585007) is 3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CCCCC#Cc1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of 3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is PDUWVBATKIIWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-5-6-7-8-10-11(14)12(15)13(10)16-9(2)3/h9H,4-6H2,1-3H3.
What are the key properties of 3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 220.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10585007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).