[(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate

C10H18O2 — CID 102594178

IUPAC[(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/C(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(12-9(2)11)6-7-10(3,4)5/h6-8H,1-5H3/b7-6+/t8-/m1/s1
InChIKeyKIDGTPWKZTZRMC-HYDMIIDASA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds2

About [(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate

[(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate (PubChem CID 102594178) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is [(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate
PubChem CID102594178
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name[(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/C(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(12-9(2)11)6-7-10(3,4)5/h6-8H,1-5H3/b7-6+/t8-/m1/s1
InChIKeyKIDGTPWKZTZRMC-HYDMIIDASA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
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

2-Hexenyl acetate, (2E)-
CID 2733294
2-Hexenyl propionate, (2E)-
CID 5352463
2-Heptenyl acetate, (2E)-
CID 5363203
Nonadienyl acetate, (2E,6Z)-
CID 5363120
4,8-Dimethyl-3,7-nonadien-2-ol acetate
CID 5365819
2-Hexen-1-ol, 1-acetate
CID 17243
2,7-Octadien-1-ol, acetate
CID 5363376
Hexenyl acetate, (2Z)-
CID 5363374
(Z)-pent-2-en-1-yl acetate
CID 5363400
Piperitanate
CID 54275943
Artemisyl acetate
CID 524254
Lyratyl acetate
CID 6427141

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate?
The IUPAC name of [(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate (CID 102594178) is [(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate?
The canonical SMILES for [(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate is CC(=O)O[C@H](C)/C=C/C(C)(C)C.
What is the InChIKey of [(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate?
The InChIKey is KIDGTPWKZTZRMC-HYDMIIDASA-N. The full InChI is InChI=1S/C10H18O2/c1-8(12-9(2)11)6-7-10(3,4)5/h6-8H,1-5H3/b7-6+/t8-/m1/s1.
What are the key properties of [(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate?
[(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-5,5-dimethylhex-3-en-2-yl] acetate is sourced from PubChem (CID 102594178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).