4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one

C18H28O3 — CID 10613614

IUPAC4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
SMILESC=C(C)/C(=C/C1=C(OC(C)C)C(C)(OC)C1=O)CCCC
InChIInChI=1S/C18H28O3/c1-8-9-10-14(12(2)3)11-15-16(19)18(6,20-7)17(15)21-13(4)5/h11,13H,2,8-10H2,1,3-7H3/b14-11+
InChIKeyGBZUHDJSZJHGJA-SDNWHVSQSA-N
MW292.42 g/mol
LogP4.35
Rot. Bonds8

About 4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one

4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one (PubChem CID 10613614) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
PubChem CID10613614
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
SMILESC=C(C)/C(=C/C1=C(OC(C)C)C(C)(OC)C1=O)CCCC
InChIInChI=1S/C18H28O3/c1-8-9-10-14(12(2)3)11-15-16(19)18(6,20-7)17(15)21-13(4)5/h11,13H,2,8-10H2,1,3-7H3/b14-11+
InChIKeyGBZUHDJSZJHGJA-SDNWHVSQSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one
CID 10911551
2-Ethenyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593194
4-Methoxy-2-propan-2-yl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10060124
4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
CID 10636330
4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(Z)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
CID 10755079
4-Methoxy-2-(2-methylprop-1-enyl)-3-propan-2-yloxycyclobut-2-en-1-one
CID 10774808
4-methoxy-4-methyl-3-propan-2-yloxy-2-[(Z)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
CID 10803599
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
(4E)-4-[(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dienylidene]-2,2,5,5-tetramethyloxolan-3-one
CID 144669969

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one?
The IUPAC name of 4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one (CID 10613614) is 4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one.
What is the SMILES notation for 4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one?
The canonical SMILES for 4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one is C=C(C)/C(=C/C1=C(OC(C)C)C(C)(OC)C1=O)CCCC.
What is the InChIKey of 4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one?
The InChIKey is GBZUHDJSZJHGJA-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H28O3/c1-8-9-10-14(12(2)3)11-15-16(19)18(6,20-7)17(15)21-13(4)5/h11,13H,2,8-10H2,1,3-7H3/b14-11+.
What are the key properties of 4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one?
4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one has a molecular weight of 292.42 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one is sourced from PubChem (CID 10613614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).