[(Z,3S)-2-methylnon-4-en-3-yl] acetate

C12H22O2 — CID 134992967

IUPAC[(Z,3S)-2-methylnon-4-en-3-yl] acetate
SMILESCCCC/C=C\[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C12H22O2/c1-5-6-7-8-9-12(10(2)3)14-11(4)13/h8-10,12H,5-7H2,1-4H3/b9-8-/t12-/m1/s1
InChIKeyAUWHOMRZTMADJJ-JLVNDZCYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds6

About [(Z,3S)-2-methylnon-4-en-3-yl] acetate

[(Z,3S)-2-methylnon-4-en-3-yl] acetate (PubChem CID 134992967) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(Z,3S)-2-methylnon-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z,3S)-2-methylnon-4-en-3-yl] acetate
PubChem CID134992967
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(Z,3S)-2-methylnon-4-en-3-yl] acetate
SMILESCCCC/C=C\[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C12H22O2/c1-5-6-7-8-9-12(10(2)3)14-11(4)13/h8-10,12H,5-7H2,1-4H3/b9-8-/t12-/m1/s1
InChIKeyAUWHOMRZTMADJJ-JLVNDZCYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
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

Geranyl Acetate
CID 1549026
Neryl acetate
CID 1549025
2-Hexenyl propionate, (2E)-
CID 5352463
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853
2-Heptenyl acetate, (2E)-
CID 5363203
Farnesyl acetate
CID 94403
Geranyl isovalerate
CID 5362830
2-Octen-1-yl acetate, (2E)-
CID 5463875

Frequently Asked Questions

What is the IUPAC name of [(Z,3S)-2-methylnon-4-en-3-yl] acetate?
The IUPAC name of [(Z,3S)-2-methylnon-4-en-3-yl] acetate (CID 134992967) is [(Z,3S)-2-methylnon-4-en-3-yl] acetate.
What is the SMILES notation for [(Z,3S)-2-methylnon-4-en-3-yl] acetate?
The canonical SMILES for [(Z,3S)-2-methylnon-4-en-3-yl] acetate is CCCC/C=C\[C@@H](OC(C)=O)C(C)C.
What is the InChIKey of [(Z,3S)-2-methylnon-4-en-3-yl] acetate?
The InChIKey is AUWHOMRZTMADJJ-JLVNDZCYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-6-7-8-9-12(10(2)3)14-11(4)13/h8-10,12H,5-7H2,1-4H3/b9-8-/t12-/m1/s1.
What are the key properties of [(Z,3S)-2-methylnon-4-en-3-yl] acetate?
[(Z,3S)-2-methylnon-4-en-3-yl] acetate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S)-2-methylnon-4-en-3-yl] acetate is sourced from PubChem (CID 134992967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).