4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one

C18H24O3 — CID 134873649

IUPAC4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC(C)OC1=C(C(C)(C)C)C(=O)C1(O)C1=CC2C=CC1C2
InChIInChI=1S/C18H24O3/c1-10(2)21-16-14(17(3,4)5)15(19)18(16,20)13-9-11-6-7-12(13)8-11/h6-7,9-12,20H,8H2,1-5H3
InChIKeyOCCMSOCNKTZFMT-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.16
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one

4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 134873649) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID134873649
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC(C)OC1=C(C(C)(C)C)C(=O)C1(O)C1=CC2C=CC1C2
InChIInChI=1S/C18H24O3/c1-10(2)21-16-14(17(3,4)5)15(19)18(16,20)13-9-11-6-7-12(13)8-11/h6-7,9-12,20H,8H2,1-5H3
InChIKeyOCCMSOCNKTZFMT-UHFFFAOYSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-Deoxyneodolabelline
CID 11438543
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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
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(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-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
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2-Butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593189
4-[(1R,4S)-2-bicyclo[2.2.1]hepta-2,5-dienyl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10989911
CID 11772961
CID 11772961
CID 11772962
CID 11772962
(4R)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 15330615
(4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 15330616

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 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) is 4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one is CC(C)OC1=C(C(C)(C)C)C(=O)C1(O)C1=CC2C=CC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is OCCMSOCNKTZFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-10(2)21-16-14(17(3,4)5)15(19)18(16,20)13-9-11-6-7-12(13)8-11/h6-7,9-12,20H,8H2,1-5H3.
What are the key properties of 4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 288.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 134873649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).