(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol

C17H20O3 — CID 44557551

IUPAC(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol
SMILESC=C[C@@H](O)[C@@H](C=C)OCC#CCOCc1ccccc1
InChIInChI=1S/C17H20O3/c1-3-16(18)17(4-2)20-13-9-8-12-19-14-15-10-6-5-7-11-15/h3-7,10-11,16-18H,1-2,12-14H2/t16-,17-/m1/s1
InChIKeyPKCMNXTZFWECDW-IAGOWNOFSA-N
MW272.34 g/mol
LogP2.32
Rot. Bonds8

About (3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol

(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol (PubChem CID 44557551) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol
PubChem CID44557551
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol
SMILESC=C[C@@H](O)[C@@H](C=C)OCC#CCOCc1ccccc1
InChIInChI=1S/C17H20O3/c1-3-16(18)17(4-2)20-13-9-8-12-19-14-15-10-6-5-7-11-15/h3-7,10-11,16-18H,1-2,12-14H2/t16-,17-/m1/s1
InChIKeyPKCMNXTZFWECDW-IAGOWNOFSA-N
XLogP2.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-phenylmethoxyoct-1-en-6-yne-3,5-diol
CID 10514573
(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
CID 56646956
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
2-phenyl-7-phenylmethoxyhept-5-yn-3-ol
CID 56646905
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene
CID 11717281
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
ethenyl(phenylmethoxymethyl)silane
CID 154024550
benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
CID 14701263

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol?
The IUPAC name of (3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol (CID 44557551) is (3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol.
What is the SMILES notation for (3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol?
The canonical SMILES for (3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol is C=C[C@@H](O)[C@@H](C=C)OCC#CCOCc1ccccc1.
What is the InChIKey of (3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol?
The InChIKey is PKCMNXTZFWECDW-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H20O3/c1-3-16(18)17(4-2)20-13-9-8-12-19-14-15-10-6-5-7-11-15/h3-7,10-11,16-18H,1-2,12-14H2/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol?
(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol has a molecular weight of 272.34 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol is sourced from PubChem (CID 44557551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).