trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate

C14H16O2 — CID 10584832

IUPACtrans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
SMILESC/C=C1\[C@@H](C)[C@]1(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16O2/c1-4-12-10(2)14(12,13(15)16-3)11-8-6-5-7-9-11/h4-10H,1-3H3/b12-4+/t10-,14+/m1/s1
InChIKeyZCRXUDQKJCSOHD-DUBCYFCKSA-N
MW216.28 g/mol
LogP2.69
Rot. Bonds2

About trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate

trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate (PubChem CID 10584832) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
PubChem CID10584832
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Nametrans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
SMILESC/C=C1\[C@@H](C)[C@]1(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16O2/c1-4-12-10(2)14(12,13(15)16-3)11-8-6-5-7-9-11/h4-10H,1-3H3/b12-4+/t10-,14+/m1/s1
InChIKeyZCRXUDQKJCSOHD-DUBCYFCKSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.69
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 trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate (CID 10584832) is trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate is C/C=C1\[C@@H](C)[C@]1(C(=O)OC)c1ccccc1.
What is the InChIKey of trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate?
The InChIKey is ZCRXUDQKJCSOHD-DUBCYFCKSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-12-10(2)14(12,13(15)16-3)11-8-6-5-7-9-11/h4-10H,1-3H3/b12-4+/t10-,14+/m1/s1.
What are the key properties of trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate?
trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 10584832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).