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

C19H30O3 — CID 14563004

IUPAC4-hydroxy-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-en-2-ylcyclobut-2-en-1-one
SMILESC=C(C)C1(O)C(=O)C(C(C)CCC=C(C)C)=C1OC(C)(C)C
InChIInChI=1S/C19H30O3/c1-12(2)10-9-11-14(5)15-16(20)19(21,13(3)4)17(15)22-18(6,7)8/h10,14,21H,3,9,11H2,1-2,4-8H3
InChIKeyXHMIYGFEEVXMFL-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.33
Rot. Bonds6

About 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

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 (PubChem CID 14563004) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-hydroxy-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-en-2-ylcyclobut-2-en-1-one
PubChem CID14563004
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name4-hydroxy-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-en-2-ylcyclobut-2-en-1-one
SMILESC=C(C)C1(O)C(=O)C(C(C)CCC=C(C)C)=C1OC(C)(C)C
InChIInChI=1S/C19H30O3/c1-12(2)10-9-11-14(5)15-16(20)19(21,13(3)4)17(15)22-18(6,7)8/h10,14,21H,3,9,11H2,1-2,4-8H3
InChIKeyXHMIYGFEEVXMFL-UHFFFAOYSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cohumulone
CID 196915
3,5,6-Trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
CID 193681
(6S)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 44566590
(6R)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 25200458
(6R)-3,5,6-trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 46239916
(6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 154496106
(4R)-4,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate
CID 25200457
(4R)-4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate
CID 126961100
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1(O)C(=O)C(C(C)CCC=C(C)C)=C1OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is XHMIYGFEEVXMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-12(2)10-9-11-14(5)15-16(20)19(21,13(3)4)17(15)22-18(6,7)8/h10,14,21H,3,9,11H2,1-2,4-8H3.
What are the key properties of 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?
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 has a molecular weight of 306.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14563004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).