(6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol

C21H30O3 — CID 134930939

IUPAC(6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol
SMILESCCCC#C[C@H](O)[C@@H](/C=C/OCOCc1ccccc1)CCCC
InChIInChI=1S/C21H30O3/c1-3-5-8-14-21(22)20(13-6-4-2)15-16-23-18-24-17-19-11-9-7-10-12-19/h7,9-12,15-16,20-22H,3-6,13,17-18H2,1-2H3/b16-15+/t20-,21+/m1/s1
InChIKeyUIWRRELSIVFBNN-NHQVPKDKSA-N
MW330.47 g/mol
LogP4.66
Rot. Bonds11

About (6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol

(6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol (PubChem CID 134930939) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol.

Molecular Properties

Compound Name(6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol
PubChem CID134930939
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol
SMILESCCCC#C[C@H](O)[C@@H](/C=C/OCOCc1ccccc1)CCCC
InChIInChI=1S/C21H30O3/c1-3-5-8-14-21(22)20(13-6-4-2)15-16-23-18-24-17-19-11-9-7-10-12-19/h7,9-12,15-16,20-22H,3-6,13,17-18H2,1-2H3/b16-15+/t20-,21+/m1/s1
InChIKeyUIWRRELSIVFBNN-NHQVPKDKSA-N
XLogP4.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-9-phenylmethoxynon-5-yn-4-ol
CID 102048259
(4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol
CID 23253490
5,5-dioctoxypent-1-enoxymethoxymethylbenzene
CID 162392369
oct-4-ynoxymethylbenzene
CID 11063850
7,7-didecoxyhept-1-enoxymethoxymethylbenzene
CID 162392443
12,12-diheptoxydodec-1-enoxymethoxymethylbenzene
CID 163205468
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
oct-1-en-3-yloxymethoxymethylbenzene
CID 561879
5,5-diethoxypent-1-enoxymethoxymethylbenzene
CID 162392535
[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
CID 11055780
7,7-dimethoxyhept-1-enoxymethoxymethylbenzene
CID 162392397
[(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene
CID 11749515

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol?
The IUPAC name of (6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol (CID 134930939) is (6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol.
What is the SMILES notation for (6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol?
The canonical SMILES for (6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol is CCCC#C[C@H](O)[C@@H](/C=C/OCOCc1ccccc1)CCCC.
What is the InChIKey of (6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol?
The InChIKey is UIWRRELSIVFBNN-NHQVPKDKSA-N. The full InChI is InChI=1S/C21H30O3/c1-3-5-8-14-21(22)20(13-6-4-2)15-16-23-18-24-17-19-11-9-7-10-12-19/h7,9-12,15-16,20-22H,3-6,13,17-18H2,1-2H3/b16-15+/t20-,21+/m1/s1.
What are the key properties of (6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol?
(6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol has a molecular weight of 330.47 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[(E)-2-(phenylmethoxymethoxy)ethenyl]undec-4-yn-6-ol is sourced from PubChem (CID 134930939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).