ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate

C18H24O2 — CID 164683744

IUPACethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate
SMILESC=C(CC[C@@H]1CCC[C@H]1c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H24O2/c1-3-20-18(19)14(2)12-13-16-10-7-11-17(16)15-8-5-4-6-9-15/h4-6,8-9,16-17H,2-3,7,10-13H2,1H3/t16-,17-/m0/s1
InChIKeyNJVPYUNFPWJDMU-IRXDYDNUSA-N
MW272.39 g/mol
LogP4.47
Rot. Bonds6

About ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate

ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate (PubChem CID 164683744) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate
PubChem CID164683744
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Nameethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate
SMILESC=C(CC[C@@H]1CCC[C@H]1c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H24O2/c1-3-20-18(19)14(2)12-13-16-10-7-11-17(16)15-8-5-4-6-9-15/h4-6,8-9,16-17H,2-3,7,10-13H2,1H3/t16-,17-/m0/s1
InChIKeyNJVPYUNFPWJDMU-IRXDYDNUSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate?
The IUPAC name of ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate (CID 164683744) is ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate.
What is the SMILES notation for ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate?
The canonical SMILES for ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate is C=C(CC[C@@H]1CCC[C@H]1c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate?
The InChIKey is NJVPYUNFPWJDMU-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24O2/c1-3-20-18(19)14(2)12-13-16-10-7-11-17(16)15-8-5-4-6-9-15/h4-6,8-9,16-17H,2-3,7,10-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate?
ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate has a molecular weight of 272.39 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate is sourced from PubChem (CID 164683744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).