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

C22H34O — CID 134882548

IUPAC2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
SMILESC=C/C(C)=C\O[C@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C22H34O/c1-10-17(8)13-23-18(9)22-20(15(4)5)11-19(14(2)3)12-21(22)16(6)7/h10-16,18H,1H2,2-9H3/b17-13-/t18-/m1/s1
InChIKeyBABCTDMWJGGCNJ-MTMYEVCSSA-N
MW314.51 g/mol
LogP7.22
Rot. Bonds7

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

2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene (PubChem CID 134882548) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is 2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
PubChem CID134882548
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
SMILESC=C/C(C)=C\O[C@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C22H34O/c1-10-17(8)13-23-18(9)22-20(15(4)5)11-19(14(2)3)12-21(22)16(6)7/h10-16,18H,1H2,2-9H3/b17-13-/t18-/m1/s1
InChIKeyBABCTDMWJGGCNJ-MTMYEVCSSA-N
XLogP7.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 135061596
(1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol
CID 143323043
1,1-bis[2,4,6-tri(propan-2-yl)phenyl]propan-2-one
CID 100949370
[(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate
CID 135062656
2-[1-[(Z)-3-phenylprop-1-enoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 135061019
2-ethenyl-1,3,5-tri(propan-2-yl)benzene
CID 12920624
2-(2-methylprop-2-enyl)-1,3,5-tri(propan-2-yl)benzene
CID 146002714
[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate
CID 10617371
2,3-dihydroxy-3-[2,4,6-tri(propan-2-yl)phenyl]propanamide
CID 171869191
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
(Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one
CID 11730883
[3,4-di(propan-2-yl)phenyl] prop-2-enoate
CID 168959354

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of 2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene (CID 134882548) is 2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for 2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for 2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene is C=C/C(C)=C\O[C@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is BABCTDMWJGGCNJ-MTMYEVCSSA-N. The full InChI is InChI=1S/C22H34O/c1-10-17(8)13-23-18(9)22-20(15(4)5)11-19(14(2)3)12-21(22)16(6)7/h10-16,18H,1H2,2-9H3/b17-13-/t18-/m1/s1.
What are the key properties of 2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene?
2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 314.51 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 134882548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).