(2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane

C23H34O4 — CID 139860383

IUPAC(2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane
SMILESC/C=C/C=C/CO[C@@H]1CO[C@@H](c2ccc(OCCCCCCC)cc2)CO1
InChIInChI=1S/C23H34O4/c1-3-5-7-9-11-16-24-21-14-12-20(13-15-21)22-18-27-23(19-26-22)25-17-10-8-6-4-2/h4,6,8,10,12-15,22-23H,3,5,7,9,11,16-19H2,1-2H3/b6-4+,10-8+/t22-,23+/m1/s1
InChIKeyZPYNQRHMOKPVMP-BTRNLPQISA-N
MW374.52 g/mol
LogP5.60
Rot. Bonds12

About (2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane

(2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane (PubChem CID 139860383) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane.

Molecular Properties

Compound Name(2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane
PubChem CID139860383
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane
SMILESC/C=C/C=C/CO[C@@H]1CO[C@@H](c2ccc(OCCCCCCC)cc2)CO1
InChIInChI=1S/C23H34O4/c1-3-5-7-9-11-16-24-21-14-12-20(13-15-21)22-18-27-23(19-26-22)25-17-10-8-6-4-2/h4,6,8,10,12-15,22-23H,3,5,7,9,11,16-19H2,1-2H3/b6-4+,10-8+/t22-,23+/m1/s1
InChIKeyZPYNQRHMOKPVMP-BTRNLPQISA-N
XLogP5.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242
2-[4-(4-methylpentoxy)phenyl]oxirane
CID 146524855
2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
CID 56985912
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
CID 57261176
2-[(4-pentoxyphenyl)methyl]oxirane
CID 173250908
5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde
CID 174828256
1,4-dipentoxybenzene
CID 18314717
2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172830179
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane?
The IUPAC name of (2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane (CID 139860383) is (2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane.
What is the SMILES notation for (2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane?
The canonical SMILES for (2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane is C/C=C/C=C/CO[C@@H]1CO[C@@H](c2ccc(OCCCCCCC)cc2)CO1.
What is the InChIKey of (2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane?
The InChIKey is ZPYNQRHMOKPVMP-BTRNLPQISA-N. The full InChI is InChI=1S/C23H34O4/c1-3-5-7-9-11-16-24-21-14-12-20(13-15-21)22-18-27-23(19-26-22)25-17-10-8-6-4-2/h4,6,8,10,12-15,22-23H,3,5,7,9,11,16-19H2,1-2H3/b6-4+,10-8+/t22-,23+/m1/s1.
What are the key properties of (2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane?
(2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane has a molecular weight of 374.52 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane is sourced from PubChem (CID 139860383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).