ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate

C14H24O3 — CID 173271259

IUPACethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate
SMILESCCOC(=O)C=CC[C@@H](C)CC[C@H]1OC1(C)C
InChIInChI=1S/C14H24O3/c1-5-16-13(15)8-6-7-11(2)9-10-12-14(3,4)17-12/h6,8,11-12H,5,7,9-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyXHACSHOUAOEWQB-VXGBXAGGSA-N
MW240.34 g/mol
LogP3.09
Rot. Bonds7

About ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate

ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate (PubChem CID 173271259) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate
PubChem CID173271259
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate
SMILESCCOC(=O)C=CC[C@@H](C)CC[C@H]1OC1(C)C
InChIInChI=1S/C14H24O3/c1-5-16-13(15)8-6-7-11(2)9-10-12-14(3,4)17-12/h6,8,11-12H,5,7,9-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyXHACSHOUAOEWQB-VXGBXAGGSA-N
XLogP3.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate
CID 14470430
ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate
CID 102452476
ethyl (2E,6R)-9,9-dibromo-6-methylnona-2,8-dienoate
CID 11573932
ethyl (2Z,6R,8E,10E)-6-methyldodeca-2,8,10-trienoate
CID 10514001
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
CID 21437517
ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate
CID 102452475
(3R)-5-(3,3-dimethyloxiran-2-yl)-3-methylpentan-1-ol
CID 101088823
ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate
CID 54191556
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate?
The IUPAC name of ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate (CID 173271259) is ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate.
What is the SMILES notation for ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate?
The canonical SMILES for ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate is CCOC(=O)C=CC[C@@H](C)CC[C@H]1OC1(C)C.
What is the InChIKey of ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate?
The InChIKey is XHACSHOUAOEWQB-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-16-13(15)8-6-7-11(2)9-10-12-14(3,4)17-12/h6,8,11-12H,5,7,9-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate?
ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate is sourced from PubChem (CID 173271259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).