(3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate

C12H20O3 — CID 121015983

IUPAC(3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate
SMILESC=CC(C(O)C(=C)C)C(C)(C)OC(C)=O
InChIInChI=1S/C12H20O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10-11,14H,1-2H2,3-6H3
InChIKeyNONPMXXPXAQDJV-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.07
Rot. Bonds5

About (3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate

(3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate (PubChem CID 121015983) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate.

Molecular Properties

Compound Name(3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate
PubChem CID121015983
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate
SMILESC=CC(C(O)C(=C)C)C(C)(C)OC(C)=O
InChIInChI=1S/C12H20O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10-11,14H,1-2H2,3-6H3
InChIKeyNONPMXXPXAQDJV-UHFFFAOYSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-2,5-dimethyl-3-vinyl-hex-5-ene-2,4-diol
CID 5273756
(3R,4R)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol
CID 162908416
[(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate
CID 163190325
3-Ethenyl-2,5-dimethylhex-5-ene-2,4-diol
CID 21158012
4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate
CID 6429158
[1-(4-Hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate
CID 169012975
(4-Ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate
CID 175015384
Bis(2-methylprop-2-enoic acid);4-prop-2-enylhept-6-ene-2,4-diol
CID 175578651
Ethyl 3-hydroxy-2-propylpent-4-enoate
CID 46783608
Ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate
CID 66039549
ethyl (2S,3R)-3-hydroxy-2-propylpent-4-enoate
CID 93481401
ethyl (2R,3R)-3-hydroxy-2-propylpent-4-enoate
CID 93481402

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate?
The IUPAC name of (3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate (CID 121015983) is (3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate.
What is the SMILES notation for (3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate?
The canonical SMILES for (3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate is C=CC(C(O)C(=C)C)C(C)(C)OC(C)=O.
What is the InChIKey of (3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate?
The InChIKey is NONPMXXPXAQDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10-11,14H,1-2H2,3-6H3.
What are the key properties of (3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate?
(3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate has a molecular weight of 212.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate is sourced from PubChem (CID 121015983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).