2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one

C18H30O3 — CID 14562978

IUPAC2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
SMILESC=C(CCCC)C1(O)C(=O)C(CCCC)=C1OC(C)(C)C
InChIInChI=1S/C18H30O3/c1-7-9-11-13(3)18(20)15(19)14(12-10-8-2)16(18)21-17(4,5)6/h20H,3,7-12H2,1-2,4-6H3
InChIKeyNWEKFCSHXZDTLI-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.31
Rot. Bonds8

About 2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one

2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one (PubChem CID 14562978) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
PubChem CID14562978
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
SMILESC=C(CCCC)C1(O)C(=O)C(CCCC)=C1OC(C)(C)C
InChIInChI=1S/C18H30O3/c1-7-9-11-13(3)18(20)15(19)14(12-10-8-2)16(18)21-17(4,5)6/h20H,3,7-12H2,1-2,4-6H3
InChIKeyNWEKFCSHXZDTLI-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,14-dione
CID 118709295
CID 134876511
CID 134876511
4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 11749097
4-Hydroxy-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 14563004
4-(Cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 121003403
4-(2-Bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 134873649
4-Butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 155931920
(4R)-4-hydroxy-2-methyl-4-[(3R,6S)-6-methyl-3-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]cyclohexen-1-yl]-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 166446664
2-Butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593189
3-Butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione
CID 22910851
2,3-Dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one
CID 22910855
Magnesium;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hexane;bromide
CID 88432579

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The IUPAC name of 2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one (CID 14562978) is 2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one is C=C(CCCC)C1(O)C(=O)C(CCCC)=C1OC(C)(C)C.
What is the InChIKey of 2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The InChIKey is NWEKFCSHXZDTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-7-9-11-13(3)18(20)15(19)14(12-10-8-2)16(18)21-17(4,5)6/h20H,3,7-12H2,1-2,4-6H3.
What are the key properties of 2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one has a molecular weight of 294.44 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one is sourced from PubChem (CID 14562978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).