[(E,3S)-2-methyloct-4-en-3-yl] acetate

C11H20O2 — CID 134992693

IUPAC[(E,3S)-2-methyloct-4-en-3-yl] acetate
SMILESCCC/C=C/[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-11(9(2)3)13-10(4)12/h7-9,11H,5-6H2,1-4H3/b8-7+/t11-/m1/s1
InChIKeyZITMCEIFENEWNX-WSKFYRRCSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds5

About [(E,3S)-2-methyloct-4-en-3-yl] acetate

[(E,3S)-2-methyloct-4-en-3-yl] acetate (PubChem CID 134992693) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(E,3S)-2-methyloct-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3S)-2-methyloct-4-en-3-yl] acetate
PubChem CID134992693
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(E,3S)-2-methyloct-4-en-3-yl] acetate
SMILESCCC/C=C/[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-11(9(2)3)13-10(4)12/h7-9,11H,5-6H2,1-4H3/b8-7+/t11-/m1/s1
InChIKeyZITMCEIFENEWNX-WSKFYRRCSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl Acetate
CID 1549026
2-Hexenyl acetate, (2E)-
CID 2733294
Neryl acetate
CID 1549025
2-Hexenyl propionate, (2E)-
CID 5352463
Neryl isobutyrate
CID 5365991
2-Heptenyl acetate, (2E)-
CID 5363203
2-Octen-1-yl acetate, (2E)-
CID 5463875
Geranyl isobutyrate
CID 6086514
Nonadienyl acetate, (2E,6Z)-
CID 5363120
Oct-2-enyl acetate
CID 102248
2-Hexenyl 2-methylbutyrate, (2E)-
CID 5352459
2-Hexenyl isovalerate (2E)-
CID 5352460

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-2-methyloct-4-en-3-yl] acetate?
The IUPAC name of [(E,3S)-2-methyloct-4-en-3-yl] acetate (CID 134992693) is [(E,3S)-2-methyloct-4-en-3-yl] acetate.
What is the SMILES notation for [(E,3S)-2-methyloct-4-en-3-yl] acetate?
The canonical SMILES for [(E,3S)-2-methyloct-4-en-3-yl] acetate is CCC/C=C/[C@@H](OC(C)=O)C(C)C.
What is the InChIKey of [(E,3S)-2-methyloct-4-en-3-yl] acetate?
The InChIKey is ZITMCEIFENEWNX-WSKFYRRCSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-7-8-11(9(2)3)13-10(4)12/h7-9,11H,5-6H2,1-4H3/b8-7+/t11-/m1/s1.
What are the key properties of [(E,3S)-2-methyloct-4-en-3-yl] acetate?
[(E,3S)-2-methyloct-4-en-3-yl] acetate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-2-methyloct-4-en-3-yl] acetate is sourced from PubChem (CID 134992693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).