(7-hydroxy-6-methylhept-5-en-2-yl) acetate

C10H18O3 — CID 165356951

IUPAC(7-hydroxy-6-methylhept-5-en-2-yl) acetate
SMILESCC(=O)OC(C)CCC=C(C)CO
InChIInChI=1S/C10H18O3/c1-8(7-11)5-4-6-9(2)13-10(3)12/h5,9,11H,4,6-7H2,1-3H3
InChIKeyPDZZWOWAQQCDOT-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds5

About (7-hydroxy-6-methylhept-5-en-2-yl) acetate

(7-hydroxy-6-methylhept-5-en-2-yl) acetate (PubChem CID 165356951) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (7-hydroxy-6-methylhept-5-en-2-yl) acetate.

Molecular Properties

Compound Name(7-hydroxy-6-methylhept-5-en-2-yl) acetate
PubChem CID165356951
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(7-hydroxy-6-methylhept-5-en-2-yl) acetate
SMILESCC(=O)OC(C)CCC=C(C)CO
InChIInChI=1S/C10H18O3/c1-8(7-11)5-4-6-9(2)13-10(3)12/h5,9,11H,4,6-7H2,1-3H3
InChIKeyPDZZWOWAQQCDOT-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
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

[(5E,9E)-11-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl] acetate
CID 11043303
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
6-hydroxyhexan-2-yl acetate
CID 15812148
azane;pentan-2-yl acetate
CID 174372937
[(5E)-6,10-dimethylundeca-5,9-dien-2-yl] propanoate
CID 6391709
(Z)-2,6-dimethyloct-2-ene-1,8-diol;methane
CID 175717951
[(2R)-12-oxododecan-2-yl] acetate
CID 102367359
6-methylhept-5-en-2-yl propanoate
CID 3020294
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate
CID 147657176
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
CID 146825846
[(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate
CID 88701482

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-6-methylhept-5-en-2-yl) acetate?
The IUPAC name of (7-hydroxy-6-methylhept-5-en-2-yl) acetate (CID 165356951) is (7-hydroxy-6-methylhept-5-en-2-yl) acetate.
What is the SMILES notation for (7-hydroxy-6-methylhept-5-en-2-yl) acetate?
The canonical SMILES for (7-hydroxy-6-methylhept-5-en-2-yl) acetate is CC(=O)OC(C)CCC=C(C)CO.
What is the InChIKey of (7-hydroxy-6-methylhept-5-en-2-yl) acetate?
The InChIKey is PDZZWOWAQQCDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(7-11)5-4-6-9(2)13-10(3)12/h5,9,11H,4,6-7H2,1-3H3.
What are the key properties of (7-hydroxy-6-methylhept-5-en-2-yl) acetate?
(7-hydroxy-6-methylhept-5-en-2-yl) acetate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-6-methylhept-5-en-2-yl) acetate is sourced from PubChem (CID 165356951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).