tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate

C13H22O2 — CID 11521335

IUPACtert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
SMILESC/C=C/C1C(C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C13H22O2/c1-7-8-9-10(13(9,5)6)11(14)15-12(2,3)4/h7-10H,1-6H3/b8-7+
InChIKeyPZYDMQJBMZUQIS-BQYQJAHWSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate

tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 11521335) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
PubChem CID11521335
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nametert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
SMILESC/C=C/C1C(C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C13H22O2/c1-7-8-9-10(13(9,5)6)11(14)15-12(2,3)4/h7-10H,1-6H3/b8-7+
InChIKeyPZYDMQJBMZUQIS-BQYQJAHWSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate
CID 87195750
propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
CID 68745562
trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10038879
cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 140540652
trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57264355
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
tert-butyl 3-acetyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889585
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 23730914
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540653
tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
CID 134832471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate (CID 11521335) is tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate is C/C=C/C1C(C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is PZYDMQJBMZUQIS-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H22O2/c1-7-8-9-10(13(9,5)6)11(14)15-12(2,3)4/h7-10H,1-6H3/b8-7+.
What are the key properties of tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate?
tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 11521335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).