(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate

C12H20O3 — CID 6429158

IUPAC(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate
SMILESC=C(C)C(O)CC(COC(C)=O)C(=C)C
InChIInChI=1S/C12H20O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11-12,14H,1,3,6-7H2,2,4-5H3
InChIKeyWZDDZSJLPOFSIZ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.07
Rot. Bonds6

About (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate

(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate (PubChem CID 6429158) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate.

Molecular Properties

Compound Name(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate
PubChem CID6429158
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate
SMILESC=C(C)C(O)CC(COC(C)=O)C(=C)C
InChIInChI=1S/C12H20O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11-12,14H,1,3,6-7H2,2,4-5H3
InChIKeyWZDDZSJLPOFSIZ-UHFFFAOYSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

(-)-5-Methyl-2-(1-methylethenyl)-5-hexene-1,4-diol
CID 21575640
3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate
CID 121015983
(2R,4R)-5-methyl-2-prop-1-en-2-ylhex-5-ene-1,4-diol
CID 641670
[(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
CID 163031276
[(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate
CID 163190325
(2S,4R)-5-methyl-2-prop-1-en-2-ylhex-5-ene-1,4-diol
CID 5479111
4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl 2-methylbutyrate
CID 6429157
4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl isobutyrate
CID 6429159
2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate
CID 11195176
(4-Hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate
CID 163031275
(2-Hydroxy-7,11,15-trimethyl-3-methylidenehexadecyl) acetate
CID 164187384
(7-Hydroxy-8-methyl-5-propan-2-ylnon-8-en-2-yl) acetate
CID 14473557

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate?
The IUPAC name of (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate (CID 6429158) is (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate.
What is the SMILES notation for (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate?
The canonical SMILES for (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate is C=C(C)C(O)CC(COC(C)=O)C(=C)C.
What is the InChIKey of (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate?
The InChIKey is WZDDZSJLPOFSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11-12,14H,1,3,6-7H2,2,4-5H3.
What are the key properties of (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate?
(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate has a molecular weight of 212.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) acetate is sourced from PubChem (CID 6429158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).