methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate

C10H14O2 — CID 163374181

IUPACmethyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESC/C=C/C12CC(C(=O)OC)(C1)C2
InChIInChI=1S/C10H14O2/c1-3-4-9-5-10(6-9,7-9)8(11)12-2/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyNEZNTSGYVATIRM-ONEGZZNKSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds2

About methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 163374181) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID163374181
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESC/C=C/C12CC(C(=O)OC)(C1)C2
InChIInChI=1S/C10H14O2/c1-3-4-9-5-10(6-9,7-9)8(11)12-2/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyNEZNTSGYVATIRM-ONEGZZNKSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.91
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

methyl 2,2-dimethyl-1-prop-1-enylcyclopropane-1-carboxylate
CID 141020138
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 10796998
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 178027632
methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 134296446
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
methyl 5-carbamoylbicyclo[3.3.1]nonane-1-carboxylate
CID 727235
methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
CID 166127945
methyl 4-aminopiperidine-4-carboxylate
CID 22907215
dimethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
CID 58243403
methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 137394034
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate (CID 163374181) is methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate is C/C=C/C12CC(C(=O)OC)(C1)C2.
What is the InChIKey of methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is NEZNTSGYVATIRM-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-4-9-5-10(6-9,7-9)8(11)12-2/h3-4H,5-7H2,1-2H3/b4-3+.
What are the key properties of methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 163374181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).