tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate

C14H22O2 — CID 167691364

IUPACtert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate
SMILESCC1CC(/C=C/C=C/C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22O2/c1-11-9-12(10-11)7-5-6-8-13(15)16-14(2,3)4/h5-8,11-12H,9-10H2,1-4H3/b7-5+,8-6+
InChIKeyWZPZNNFBBRVCLO-KQQUZDAGSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate

tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate (PubChem CID 167691364) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate
PubChem CID167691364
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nametert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate
SMILESCC1CC(/C=C/C=C/C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22O2/c1-11-9-12(10-11)7-5-6-8-13(15)16-14(2,3)4/h5-8,11-12H,9-10H2,1-4H3/b7-5+,8-6+
InChIKeyWZPZNNFBBRVCLO-KQQUZDAGSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 135345221
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
tert-butyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 74018986
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
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CID 163729180

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate (CID 167691364) is tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate is CC1CC(/C=C/C=C/C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate?
The InChIKey is WZPZNNFBBRVCLO-KQQUZDAGSA-N. The full InChI is InChI=1S/C14H22O2/c1-11-9-12(10-11)7-5-6-8-13(15)16-14(2,3)4/h5-8,11-12H,9-10H2,1-4H3/b7-5+,8-6+.
What are the key properties of tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate?
tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate has a molecular weight of 222.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate is sourced from PubChem (CID 167691364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).