4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate

C17H30O2 — CID 89245782

IUPAC4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)OC(C)CC(C)CCC=C(C)C
InChIInChI=1S/C17H30O2/c1-7-9-15(5)17(18)19-16(6)12-14(4)11-8-10-13(2)3/h9-10,14,16H,7-8,11-12H2,1-6H3/b15-9+
InChIKeyYVQQZLODRAGTJC-OQLLNIDSSA-N
MW266.42 g/mol
LogP5.05
Rot. Bonds8

About 4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate

4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate (PubChem CID 89245782) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate.

Molecular Properties

Compound Name4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate
PubChem CID89245782
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)OC(C)CC(C)CCC=C(C)C
InChIInChI=1S/C17H30O2/c1-7-9-15(5)17(18)19-16(6)12-14(4)11-8-10-13(2)3/h9-10,14,16H,7-8,11-12H2,1-6H3/b15-9+
InChIKeyYVQQZLODRAGTJC-OQLLNIDSSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methylhept-5-en-2-yl propanoate
CID 3020294
bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
CID 134992148
(6R)-8,8-bis[(3R)-3,7-dimethyloct-6-enoxy]-2,6-dimethyloct-2-ene
CID 87863892
ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate
CID 125470360
8,12-dimethyltridec-11-en-4-one
CID 71359316
(6S)-8-bromo-2,6-dimethyloct-2-ene
CID 10900106
(6S)-8-bromo-2,6-dimethyloct-2-ene;8-bromo-2,6-dimethyloct-2-ene
CID 131736485
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
4-hydroxypentan-2-yl 2-methylbut-2-enoate
CID 91259423
(6R)-2,6-dimethyl-8,8-bis(2,2,2-trifluoroethoxy)oct-2-ene
CID 90238868
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
methyl 2,7,11-trimethyldodeca-2,4,10-trienoate
CID 54097352

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate?
The IUPAC name of 4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate (CID 89245782) is 4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate.
What is the SMILES notation for 4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate?
The canonical SMILES for 4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate is CC/C=C(\C)C(=O)OC(C)CC(C)CCC=C(C)C.
What is the InChIKey of 4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate?
The InChIKey is YVQQZLODRAGTJC-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H30O2/c1-7-9-15(5)17(18)19-16(6)12-14(4)11-8-10-13(2)3/h9-10,14,16H,7-8,11-12H2,1-6H3/b15-9+.
What are the key properties of 4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate?
4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate has a molecular weight of 266.42 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate is sourced from PubChem (CID 89245782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).