3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol

C21H32O2 — CID 169440921

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1cc(O)cc(OC/C=C(\C)CCC=C(C)C)c1
InChIInChI=1S/C21H32O2/c1-5-6-7-11-19-14-20(22)16-21(15-19)23-13-12-18(4)10-8-9-17(2)3/h9,12,14-16,22H,5-8,10-11,13H2,1-4H3/b18-12+/i1D3,5D2,6D2,7D2
InChIKeyUHNGDHVOGKMKHT-ZXEODSHZSA-N
MW325.54 g/mol
LogP6.20
Rot. Bonds11

About 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol (PubChem CID 169440921) has the molecular formula C21H32O2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol
PubChem CID169440921
Molecular FormulaC21H32O2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1cc(O)cc(OC/C=C(\C)CCC=C(C)C)c1
InChIInChI=1S/C21H32O2/c1-5-6-7-11-19-14-20(22)16-21(15-19)23-13-12-18(4)10-8-9-17(2)3/h9,12,14-16,22H,5-8,10-11,13H2,1-4H3/b18-12+/i1D3,5D2,6D2,7D2
InChIKeyUHNGDHVOGKMKHT-ZXEODSHZSA-N
XLogP6.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
1,3,5-trimethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 59672021
1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone
CID 24761036
(3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 162935401
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
CID 67490782
2-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]phenazine
CID 129320347
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 69130580

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol (CID 169440921) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1cc(O)cc(OC/C=C(\C)CCC=C(C)C)c1.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol?
The InChIKey is UHNGDHVOGKMKHT-ZXEODSHZSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-6-7-11-19-14-20(22)16-21(15-19)23-13-12-18(4)10-8-9-17(2)3/h9,12,14-16,22H,5-8,10-11,13H2,1-4H3/b18-12+/i1D3,5D2,6D2,7D2.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol?
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol has a molecular weight of 325.54 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol is sourced from PubChem (CID 169440921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).