2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one

C11H18O4 — CID 10375944

IUPAC2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC)C(OC)(OC)C1=O
InChIInChI=1S/C11H18O4/c1-5-6-7-8-9(12)11(14-3,15-4)10(8)13-2/h5-7H2,1-4H3
InChIKeyVAFLGKXJAJSUCJ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds6

About 2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one

2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one (PubChem CID 10375944) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one
PubChem CID10375944
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC)C(OC)(OC)C1=O
InChIInChI=1S/C11H18O4/c1-5-6-7-8-9(12)11(14-3,15-4)10(8)13-2/h5-7H2,1-4H3
InChIKeyVAFLGKXJAJSUCJ-UHFFFAOYSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione
CID 122385042
2,3-dibutylcyclohexa-2,5-diene-1,4-dione
CID 18356690
2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900
2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
CID 22392317
methoxymethane;pentane
CID 87151149
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 131717988
5-butoxy-2,2-dimethoxyindene-1,3-dione
CID 100996354
3-butyl-4-hydroxy-1-methylpyrrole-2,5-dione
CID 175140181
2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 150014238
(5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione
CID 23425978
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one?
The IUPAC name of 2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one (CID 10375944) is 2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one is CCCCC1=C(OC)C(OC)(OC)C1=O.
What is the InChIKey of 2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one?
The InChIKey is VAFLGKXJAJSUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-6-7-8-9(12)11(14-3,15-4)10(8)13-2/h5-7H2,1-4H3.
What are the key properties of 2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one?
2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one has a molecular weight of 214.26 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4,4-trimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 10375944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).