2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol

C17H26O3 — CID 101336587

IUPAC2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol
SMILESC/C(=C\COCc1ccccc1)CCCC(CO)CO
InChIInChI=1S/C17H26O3/c1-15(6-5-9-17(12-18)13-19)10-11-20-14-16-7-3-2-4-8-16/h2-4,7-8,10,17-19H,5-6,9,11-14H2,1H3/b15-10+
InChIKeyVJRCRUMYNOICQL-XNTDXEJSSA-N
MW278.39 g/mol
LogP2.92
Rot. Bonds10

About 2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol

2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol (PubChem CID 101336587) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol
PubChem CID101336587
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol
SMILESC/C(=C\COCc1ccccc1)CCCC(CO)CO
InChIInChI=1S/C17H26O3/c1-15(6-5-9-17(12-18)13-19)10-11-20-14-16-7-3-2-4-8-16/h2-4,7-8,10,17-19H,5-6,9,11-14H2,1H3/b15-10+
InChIKeyVJRCRUMYNOICQL-XNTDXEJSSA-N
XLogP2.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.92
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'}

Analyze 2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,6E,10E)-2,6,10-trimethyl-12-phenylmethoxydodeca-2,6,10-trien-1-ol
CID 11163277
2,6-dimethyl-8-phenylmethoxyocta-1,6-dien-3-ol
CID 70556140
2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol
CID 71340836
[(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene
CID 14603983
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
CID 11749906
(6E)-6-methyl-8-phenylmethoxy-2-(phenylmethoxymethyl)octa-1,6-dien-3-ol
CID 14609864
[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene
CID 102293653
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
3-bromobut-2-enoxymethylbenzene
CID 85427694
(E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol
CID 71540760

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol?
The IUPAC name of 2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol (CID 101336587) is 2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol.
What is the SMILES notation for 2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol?
The canonical SMILES for 2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol is C/C(=C\COCc1ccccc1)CCCC(CO)CO.
What is the InChIKey of 2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol?
The InChIKey is VJRCRUMYNOICQL-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H26O3/c1-15(6-5-9-17(12-18)13-19)10-11-20-14-16-7-3-2-4-8-16/h2-4,7-8,10,17-19H,5-6,9,11-14H2,1H3/b15-10+.
What are the key properties of 2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol?
2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol has a molecular weight of 278.39 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol is sourced from PubChem (CID 101336587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).