2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene

C22H34O — CID 135061596

IUPAC2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
SMILESC=CC/C=C\OC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C22H34O/c1-9-10-11-12-23-18(8)22-20(16(4)5)13-19(15(2)3)14-21(22)17(6)7/h9,11-18H,1,10H2,2-8H3/b12-11-
InChIKeyPBGGEHUREHWGDW-QXMHVHEDSA-N
MW314.51 g/mol
LogP7.22
Rot. Bonds8

About 2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene

2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene (PubChem CID 135061596) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is 2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
PubChem CID135061596
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
SMILESC=CC/C=C\OC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C22H34O/c1-9-10-11-12-23-18(8)22-20(16(4)5)13-19(15(2)3)14-21(22)17(6)7/h9,11-18H,1,10H2,2-8H3/b12-11-
InChIKeyPBGGEHUREHWGDW-QXMHVHEDSA-N
XLogP7.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(Z)-3-phenylprop-1-enoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 135061019
2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 134882548
[(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate
CID 135062656
2-ethenyl-1,3,5-tri(propan-2-yl)benzene
CID 12920624
(4R,5S)-5-but-3-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10894329
[2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate
CID 175284846
(4R,5S)-5-but-3-enyl-3,3-dichloro-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 11797980
2-(2-methylprop-2-enyl)-1,3,5-tri(propan-2-yl)benzene
CID 146002714
2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 85161066
(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutane-1-carbaldehyde
CID 134945559
(1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol
CID 143323043
(7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol
CID 11617702

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of 2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene (CID 135061596) is 2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for 2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for 2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene is C=CC/C=C\OC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is PBGGEHUREHWGDW-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H34O/c1-9-10-11-12-23-18(8)22-20(16(4)5)13-19(15(2)3)14-21(22)17(6)7/h9,11-18H,1,10H2,2-8H3/b12-11-.
What are the key properties of 2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene?
2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 314.51 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 135061596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).