2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol

C17H26O3 — CID 71340836

IUPAC2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol
SMILESCC(=CCOCc1ccccc1)CCC(O)C(C)(C)O
InChIInChI=1S/C17H26O3/c1-14(9-10-16(18)17(2,3)19)11-12-20-13-15-7-5-4-6-8-15/h4-8,11,16,18-19H,9-10,12-13H2,1-3H3
InChIKeyXJQJQVZHPATDQZ-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.06
Rot. Bonds8

About 2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol

2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol (PubChem CID 71340836) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol.

Molecular Properties

Compound Name2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol
PubChem CID71340836
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol
SMILESCC(=CCOCc1ccccc1)CCC(O)C(C)(C)O
InChIInChI=1S/C17H26O3/c1-14(9-10-16(18)17(2,3)19)11-12-20-13-15-7-5-4-6-8-15/h4-8,11,16,18-19H,9-10,12-13H2,1-3H3
InChIKeyXJQJQVZHPATDQZ-UHFFFAOYSA-N
XLogP3.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-8-phenylmethoxyocta-1,6-dien-3-ol
CID 70556140
[(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene
CID 14603983
(6E)-6-methyl-8-phenylmethoxy-2-(phenylmethoxymethyl)octa-1,6-dien-3-ol
CID 14609864
2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol
CID 101336587
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
(2E,6E,10E)-2,6,10-trimethyl-12-phenylmethoxydodeca-2,6,10-trien-1-ol
CID 11163277
[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene
CID 102293653
(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
CID 11749906
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
3-bromobut-2-enoxymethylbenzene
CID 85427694
[(E)-4-(methoxymethoxy)-3-methylbut-2-enoxy]methylbenzene
CID 11572215
4-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171123167

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol?
The IUPAC name of 2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol (CID 71340836) is 2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol.
What is the SMILES notation for 2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol?
The canonical SMILES for 2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol is CC(=CCOCc1ccccc1)CCC(O)C(C)(C)O.
What is the InChIKey of 2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol?
The InChIKey is XJQJQVZHPATDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-14(9-10-16(18)17(2,3)19)11-12-20-13-15-7-5-4-6-8-15/h4-8,11,16,18-19H,9-10,12-13H2,1-3H3.
What are the key properties of 2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol?
2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol has a molecular weight of 278.39 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol is sourced from PubChem (CID 71340836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).