(E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol

C20H32O3 — CID 14194136

IUPAC(E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol
SMILESCCC[C@@H](C)[C@H](OCOCc1ccccc1)/C(C)=C/[C@@H](C)CO
InChIInChI=1S/C20H32O3/c1-5-9-17(3)20(18(4)12-16(2)13-21)23-15-22-14-19-10-7-6-8-11-19/h6-8,10-12,16-17,20-21H,5,9,13-15H2,1-4H3/b18-12+/t16-,17-,20+/m1/s1
InChIKeyOOHAVESUQGTKOC-ANCAQUAZSA-N
MW320.47 g/mol
LogP4.56
Rot. Bonds11

About (E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol

(E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol (PubChem CID 14194136) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol.

Molecular Properties

Compound Name(E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol
PubChem CID14194136
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol
SMILESCCC[C@@H](C)[C@H](OCOCc1ccccc1)/C(C)=C/[C@@H](C)CO
InChIInChI=1S/C20H32O3/c1-5-9-17(3)20(18(4)12-16(2)13-21)23-15-22-14-19-10-7-6-8-11-19/h6-8,10-12,16-17,20-21H,5,9,13-15H2,1-4H3/b18-12+/t16-,17-,20+/m1/s1
InChIKeyOOHAVESUQGTKOC-ANCAQUAZSA-N
XLogP4.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene
CID 11749515
3,5-dimethyl-2-(phenylmethoxymethoxy)hexanoyl fluoride
CID 118069123
oct-1-en-3-yloxymethoxymethylbenzene
CID 561879
(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol
CID 134836814
(3Z,6E,10R)-2,4,6,8,10-pentamethyl-11-phenylmethoxyundeca-3,6-diene-1,9-diol
CID 135008412
(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
CID 56629457
(E,4R)-4-methyl-5-(phenylmethoxymethoxy)pent-2-en-1-ol
CID 11806633
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
CID 164675342
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
(E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol
CID 71540760

Frequently Asked Questions

What is the IUPAC name of (E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol?
The IUPAC name of (E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol (CID 14194136) is (E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol.
What is the SMILES notation for (E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol?
The canonical SMILES for (E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol is CCC[C@@H](C)[C@H](OCOCc1ccccc1)/C(C)=C/[C@@H](C)CO.
What is the InChIKey of (E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol?
The InChIKey is OOHAVESUQGTKOC-ANCAQUAZSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-9-17(3)20(18(4)12-16(2)13-21)23-15-22-14-19-10-7-6-8-11-19/h6-8,10-12,16-17,20-21H,5,9,13-15H2,1-4H3/b18-12+/t16-,17-,20+/m1/s1.
What are the key properties of (E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol?
(E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol has a molecular weight of 320.47 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5S,6R)-2,4,6-trimethyl-5-(phenylmethoxymethoxy)non-3-en-1-ol is sourced from PubChem (CID 14194136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).