[(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate

C17H32O2 — CID 91693534

IUPAC[(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate
SMILESCCCC/C=C/C(C)OC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C17H32O2/c1-7-8-9-10-11-15(3)19-16(18)12-14(2)13-17(4,5)6/h10-11,14-15H,7-9,12-13H2,1-6H3/b11-10+
InChIKeyNSCGWDUQAUOFFR-ZHACJKMWSA-N
MW268.44 g/mol
LogP5.13
Rot. Bonds8

About [(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate

[(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate (PubChem CID 91693534) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate
PubChem CID91693534
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name[(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate
SMILESCCCC/C=C/C(C)OC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C17H32O2/c1-7-8-9-10-11-15(3)19-16(18)12-14(2)13-17(4,5)6/h10-11,14-15H,7-9,12-13H2,1-6H3/b11-10+
InChIKeyNSCGWDUQAUOFFR-ZHACJKMWSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carvyl palmitate
CID 73425517
ethyl (E,2S,5R)-5-acetyloxy-2-butylhex-3-enoate
CID 102407306
(4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one
CID 162413549
Linalool Linalylacetat
CID 88263114
Geranyl isoheptanoate
CID 5352487
Neryl 4-methylhexanoate
CID 171120681
3-Cyclopentylpropionic acid, oct-3-en-2-yl ester
CID 5353029
Hexanoic acid, 3,5,5-trimethyl-, undec-2-en-1-yl ester
CID 91693530
Hexanoic acid, 3,5,5-trimethyl-, dodec-2-en-1-yl ester
CID 91693542
Sebacic acid, isohexyl oct-3-en-2-yl ester
CID 91728920
Prop-2-enyl 3,5,5-trimethylhept-6-enoate
CID 126715976
[(2E)-3,7-dimethylocta-2,6-dienyl] 3,7-dimethyloct-6-enoate
CID 175719785

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate?
The IUPAC name of [(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate (CID 91693534) is [(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate?
The canonical SMILES for [(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate is CCCC/C=C/C(C)OC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of [(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate?
The InChIKey is NSCGWDUQAUOFFR-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H32O2/c1-7-8-9-10-11-15(3)19-16(18)12-14(2)13-17(4,5)6/h10-11,14-15H,7-9,12-13H2,1-6H3/b11-10+.
What are the key properties of [(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate?
[(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate has a molecular weight of 268.44 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-3-en-2-yl] 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91693534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).