ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate

C17H28O3 — CID 10636490

IUPACethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)[C@@H]1OC
InChIInChI=1S/C17H28O3/c1-5-20-16(18)12(2)7-6-10-17(3)14-9-8-13(11-14)15(17)19-4/h7,13-15H,5-6,8-11H2,1-4H3/b12-7-/t13-,14+,15+,17-/m1/s1
InChIKeyBVCRGUJQTFVZGR-YAUDOPFISA-N
MW280.41 g/mol
LogP3.73
Rot. Bonds6

About ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate

ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate (PubChem CID 10636490) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate
PubChem CID10636490
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)[C@@H]1OC
InChIInChI=1S/C17H28O3/c1-5-20-16(18)12(2)7-6-10-17(3)14-9-8-13(11-14)15(17)19-4/h7,13-15H,5-6,8-11H2,1-4H3/b12-7-/t13-,14+,15+,17-/m1/s1
InChIKeyBVCRGUJQTFVZGR-YAUDOPFISA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate?
The IUPAC name of ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate (CID 10636490) is ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate.
What is the SMILES notation for ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate?
The canonical SMILES for ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate is CCOC(=O)/C(C)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)[C@@H]1OC.
What is the InChIKey of ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate?
The InChIKey is BVCRGUJQTFVZGR-YAUDOPFISA-N. The full InChI is InChI=1S/C17H28O3/c1-5-20-16(18)12(2)7-6-10-17(3)14-9-8-13(11-14)15(17)19-4/h7,13-15H,5-6,8-11H2,1-4H3/b12-7-/t13-,14+,15+,17-/m1/s1.
What are the key properties of ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate?
ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate has a molecular weight of 280.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-[(1S,2R,3S,4R)-3-methoxy-2-methyl-2-bicyclo[2.2.1]heptanyl]-2-methylpent-2-enoate is sourced from PubChem (CID 10636490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).