ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate

C14H22O2 — CID 138979910

IUPACethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate
SMILESC=C(C)[C@H](CCC#CC(=O)OCC)C(C)C
InChIInChI=1S/C14H22O2/c1-6-16-14(15)10-8-7-9-13(11(2)3)12(4)5/h12-13H,2,6-7,9H2,1,3-5H3/t13-/m0/s1
InChIKeyGAFJDBUKOSSIRI-ZDUSSCGKSA-N
MW222.33 g/mol
LogP3.18
Rot. Bonds5

About ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate

ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate (PubChem CID 138979910) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate.

Molecular Properties

Compound Nameethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate
PubChem CID138979910
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate
SMILESC=C(C)[C@H](CCC#CC(=O)OCC)C(C)C
InChIInChI=1S/C14H22O2/c1-6-16-14(15)10-8-7-9-13(11(2)3)12(4)5/h12-13H,2,6-7,9H2,1,3-5H3/t13-/m0/s1
InChIKeyGAFJDBUKOSSIRI-ZDUSSCGKSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate?
The IUPAC name of ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate (CID 138979910) is ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate.
What is the SMILES notation for ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate?
The canonical SMILES for ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate is C=C(C)[C@H](CCC#CC(=O)OCC)C(C)C.
What is the InChIKey of ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate?
The InChIKey is GAFJDBUKOSSIRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22O2/c1-6-16-14(15)10-8-7-9-13(11(2)3)12(4)5/h12-13H,2,6-7,9H2,1,3-5H3/t13-/m0/s1.
What are the key properties of ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate?
ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate has a molecular weight of 222.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate is sourced from PubChem (CID 138979910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).