(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol

C15H22O2 — CID 164675342

IUPAC(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
SMILESC/C=C(\C)[C@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C15H22O2/c1-4-12(2)15(16)13(3)10-17-11-14-8-6-5-7-9-14/h4-9,13,15-16H,10-11H2,1-3H3/b12-4+/t13-,15-/m0/s1
InChIKeyXKRNMOCRDXYUNU-WNCBDUDASA-N
MW234.34 g/mol
LogP3.17
Rot. Bonds6

About (E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol

(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol (PubChem CID 164675342) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
PubChem CID164675342
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
SMILESC/C=C(\C)[C@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C15H22O2/c1-4-12(2)15(16)13(3)10-17-11-14-8-6-5-7-9-14/h4-9,13,15-16H,10-11H2,1-3H3/b12-4+/t13-,15-/m0/s1
InChIKeyXKRNMOCRDXYUNU-WNCBDUDASA-N
XLogP3.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z,2S,3R)-2-methyl-1-phenylmethoxyhex-4-en-3-ol
CID 66827710
4-methyl-2-methylidene-5-phenylmethoxypentane-1,3-diol
CID 10513984
(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
CID 23247704
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol
CID 135008819
(E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol
CID 71540760
(3R,4R)-4-methyl-5-phenylmethoxypentane-1,3-diol
CID 101210751
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol
CID 13181765
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
2-phenylmethoxyethane-1,1-diol
CID 59866645

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol?
The IUPAC name of (E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol (CID 164675342) is (E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol.
What is the SMILES notation for (E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol?
The canonical SMILES for (E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol is C/C=C(\C)[C@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol?
The InChIKey is XKRNMOCRDXYUNU-WNCBDUDASA-N. The full InChI is InChI=1S/C15H22O2/c1-4-12(2)15(16)13(3)10-17-11-14-8-6-5-7-9-14/h4-9,13,15-16H,10-11H2,1-3H3/b12-4+/t13-,15-/m0/s1.
What are the key properties of (E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol?
(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol has a molecular weight of 234.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol is sourced from PubChem (CID 164675342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).