[(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate

C12H18O2 — CID 163044311

IUPAC[(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate
SMILESC=C[C@@H](C=C(C)C)C(=C)COC(C)=O
InChIInChI=1S/C12H18O2/c1-6-12(7-9(2)3)10(4)8-14-11(5)13/h6-7,12H,1,4,8H2,2-3,5H3/t12-/m0/s1
InChIKeyOMXMXPLKVRQEIQ-LBPRGKRZSA-N
MW194.27 g/mol
LogP2.87
Rot. Bonds5

About [(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate

[(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate (PubChem CID 163044311) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate.

Molecular Properties

Compound Name[(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate
PubChem CID163044311
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate
SMILESC=C[C@@H](C=C(C)C)C(=C)COC(C)=O
InChIInChI=1S/C12H18O2/c1-6-12(7-9(2)3)10(4)8-14-11(5)13/h6-7,12H,1,4,8H2,2-3,5H3/t12-/m0/s1
InChIKeyOMXMXPLKVRQEIQ-LBPRGKRZSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.87
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

Linalyl Acetate
CID 8294
Geranyl Acetate
CID 1549026
Linalyl isobutyrate
CID 6532
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate?
The IUPAC name of [(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate (CID 163044311) is [(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate.
What is the SMILES notation for [(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate?
The canonical SMILES for [(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate is C=C[C@@H](C=C(C)C)C(=C)COC(C)=O.
What is the InChIKey of [(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate?
The InChIKey is OMXMXPLKVRQEIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18O2/c1-6-12(7-9(2)3)10(4)8-14-11(5)13/h6-7,12H,1,4,8H2,2-3,5H3/t12-/m0/s1.
What are the key properties of [(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate?
[(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate has a molecular weight of 194.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate is sourced from PubChem (CID 163044311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).