(E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol

C14H20O3 — CID 102174023

IUPAC(E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol
SMILESC/C(=C\CO)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C14H20O3/c1-12(7-8-15)9-14(16)11-17-10-13-5-3-2-4-6-13/h2-7,14-16H,8-11H2,1H3/b12-7+/t14-/m0/s1
InChIKeyKURMAJBLBISJPH-GMMCIKNFSA-N
MW236.31 g/mol
LogP1.89
Rot. Bonds7

About (E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol

(E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol (PubChem CID 102174023) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol.

Molecular Properties

Compound Name(E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol
PubChem CID102174023
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol
SMILESC/C(=C\CO)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C14H20O3/c1-12(7-8-15)9-14(16)11-17-10-13-5-3-2-4-6-13/h2-7,14-16H,8-11H2,1H3/b12-7+/t14-/m0/s1
InChIKeyKURMAJBLBISJPH-GMMCIKNFSA-N
XLogP1.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 172760983
CID 172760983
(2R)-4,5,5-trifluoro-1-phenylmethoxypent-4-en-2-ol
CID 11207330
(Z,2R)-1-phenylmethoxyhex-4-en-2-ol
CID 10352950
(Z,1S,5R)-3,5-dimethyl-1-phenyl-6-phenylmethoxyhex-3-en-1-ol
CID 10358052
(4S)-5-phenylmethoxypentane-1,4-diol
CID 13181690
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol
CID 73319702
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
5-phenylmethoxypent-2-ene-1,4-diol
CID 85308041
1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
CID 46735900

Frequently Asked Questions

What is the IUPAC name of (E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol?
The IUPAC name of (E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol (CID 102174023) is (E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol.
What is the SMILES notation for (E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol?
The canonical SMILES for (E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol is C/C(=C\CO)C[C@H](O)COCc1ccccc1.
What is the InChIKey of (E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol?
The InChIKey is KURMAJBLBISJPH-GMMCIKNFSA-N. The full InChI is InChI=1S/C14H20O3/c1-12(7-8-15)9-14(16)11-17-10-13-5-3-2-4-6-13/h2-7,14-16H,8-11H2,1H3/b12-7+/t14-/m0/s1.
What are the key properties of (E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol?
(E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol has a molecular weight of 236.31 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol is sourced from PubChem (CID 102174023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).