[(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate

C11H20O2 — CID 134930578

IUPAC[(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate
SMILESCC(=O)O[C@H](C(C)=C(C)C)C(C)C
InChIInChI=1S/C11H20O2/c1-7(2)9(5)11(8(3)4)13-10(6)12/h8,11H,1-6H3/t11-/m0/s1
InChIKeyFKFGEGBAHWPGES-NSHDSACASA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds3

About [(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate

[(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate (PubChem CID 134930578) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate
PubChem CID134930578
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate
SMILESCC(=O)O[C@H](C(C)=C(C)C)C(C)C
InChIInChI=1S/C11H20O2/c1-7(2)9(5)11(8(3)4)13-10(6)12/h8,11H,1-6H3/t11-/m0/s1
InChIKeyFKFGEGBAHWPGES-NSHDSACASA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

4,8-Dimethyl-3,7-nonadien-2-ol acetate
CID 5365819
2,7-Octadien-1-ol, 2,6-dimethyl-, 1-acetate
CID 121782
4,8-Dimethylnona-3,7-dien-2-yl acetate
CID 549546
4-Hexen-1-ol, 5-methyl-2-(1-methylethylidene)-, 1-acetate, dihydro deriv.
CID 112727
[(E)-2-methylhex-4-en-3-yl] acetate
CID 13444199
ethyl (2E)-3,5-dimethylhex-2-enoate
CID 6184196
2,6-Dimethylocta-2,7-dienyl acetate
CID 6438298
Ethyl 3,5-dimethylhex-2-enoate
CID 220748
Ethyl geranyl acetate
CID 5363297
4,8-Dimethyl-3,7-nonadien-2-YL acetate, (3Z)-
CID 124155587
[(E,3S)-2-methylhex-4-en-3-yl] acetate
CID 10888146
[(2E)-6-ethenylnona-2,7,8-trienyl] acetate
CID 11020039

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate?
The IUPAC name of [(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate (CID 134930578) is [(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate.
What is the SMILES notation for [(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate?
The canonical SMILES for [(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate is CC(=O)O[C@H](C(C)=C(C)C)C(C)C.
What is the InChIKey of [(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate?
The InChIKey is FKFGEGBAHWPGES-NSHDSACASA-N. The full InChI is InChI=1S/C11H20O2/c1-7(2)9(5)11(8(3)4)13-10(6)12/h8,11H,1-6H3/t11-/m0/s1.
What are the key properties of [(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate?
[(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,4,5-trimethylhex-4-en-3-yl] acetate is sourced from PubChem (CID 134930578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).