2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one

C15H24O3 — CID 101072506

IUPAC2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
SMILESC=C(C)C1(OC)C(=O)C(CCCC)=C1OC(C)C
InChIInChI=1S/C15H24O3/c1-7-8-9-12-13(16)15(17-6,10(2)3)14(12)18-11(4)5/h11H,2,7-9H2,1,3-6H3
InChIKeyKOLFVQYRKXXYSR-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.40
Rot. Bonds7

About 2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one

2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one (PubChem CID 101072506) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
PubChem CID101072506
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
SMILESC=C(C)C1(OC)C(=O)C(CCCC)=C1OC(C)C
InChIInChI=1S/C15H24O3/c1-7-8-9-12-13(16)15(17-6,10(2)3)14(12)18-11(4)5/h11H,2,7-9H2,1,3-6H3
InChIKeyKOLFVQYRKXXYSR-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593193
3,4-Diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one
CID 10911551
3,4-Diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one
CID 11128731
4-Methoxy-2-propan-2-yl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10060124
3,4-Dimethoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10560390
3,4-Diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 10912392
2-Butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10987581
2-Butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11128011
3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one
CID 11357146
4-Methoxy-2-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 11447148
4-Allyl-3,4-diethoxy-2-methylcyclobut-2-enone
CID 15272188
(4R)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 15330615

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The IUPAC name of 2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one (CID 101072506) is 2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one is C=C(C)C1(OC)C(=O)C(CCCC)=C1OC(C)C.
What is the InChIKey of 2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The InChIKey is KOLFVQYRKXXYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-7-8-9-12-13(16)15(17-6,10(2)3)14(12)18-11(4)5/h11H,2,7-9H2,1,3-6H3.
What are the key properties of 2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one is sourced from PubChem (CID 101072506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).