methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate

C16H20O2 — CID 174569154

IUPACmethyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1/C=C\C(C)(C)c1ccccc1
InChIInChI=1S/C16H20O2/c1-16(2,13-7-5-4-6-8-13)10-9-12-11-14(12)15(17)18-3/h4-10,12,14H,11H2,1-3H3/b10-9-
InChIKeyDKRSHENFOPKRDZ-KTKRTIGZSA-N
MW244.33 g/mol
LogP3.33
Rot. Bonds4

About methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate

methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate (PubChem CID 174569154) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate
PubChem CID174569154
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namemethyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1/C=C\C(C)(C)c1ccccc1
InChIInChI=1S/C16H20O2/c1-16(2,13-7-5-4-6-8-13)10-9-12-11-14(12)15(17)18-3/h4-10,12,14H,11H2,1-3H3/b10-9-
InChIKeyDKRSHENFOPKRDZ-KTKRTIGZSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate (CID 174569154) is methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate is COC(=O)C1CC1/C=C\C(C)(C)c1ccccc1.
What is the InChIKey of methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is DKRSHENFOPKRDZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H20O2/c1-16(2,13-7-5-4-6-8-13)10-9-12-11-14(12)15(17)18-3/h4-10,12,14H,11H2,1-3H3/b10-9-.
What are the key properties of methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate?
methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-3-methyl-3-phenylbut-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 174569154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).