1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol

C26H48O3 — CID 123208807

IUPAC1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol
SMILESCCC(C)(C)CC(C1=CC=C(COCCCC(O)OC(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C26H48O3/c1-10-26(8,9)18-22(24(2,3)4)21-15-13-20(14-16-21)19-28-17-11-12-23(27)29-25(5,6)7/h13,15,22-23,27H,10-12,14,16-19H2,1-9H3
InChIKeyAPZSBWIJIHMUQV-UHFFFAOYSA-N
MW408.67 g/mol
LogP7.05
Rot. Bonds11

About 1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol

1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol (PubChem CID 123208807) has the molecular formula C26H48O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol
PubChem CID123208807
Molecular FormulaC26H48O3
Molecular Weight408.67 g/mol
Exact Mass408.36
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol
SMILESCCC(C)(C)CC(C1=CC=C(COCCCC(O)OC(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C26H48O3/c1-10-26(8,9)18-22(24(2,3)4)21-15-13-20(14-16-21)19-28-17-11-12-23(27)29-25(5,6)7/h13,15,22-23,27H,10-12,14,16-19H2,1-9H3
InChIKeyAPZSBWIJIHMUQV-UHFFFAOYSA-N
XLogP7.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol (CID 123208807) is 1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol is CCC(C)(C)CC(C1=CC=C(COCCCC(O)OC(C)(C)C)CC1)C(C)(C)C.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol?
The InChIKey is APZSBWIJIHMUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O3/c1-10-26(8,9)18-22(24(2,3)4)21-15-13-20(14-16-21)19-28-17-11-12-23(27)29-25(5,6)7/h13,15,22-23,27H,10-12,14,16-19H2,1-9H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol?
1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol has a molecular weight of 408.67 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-4-[[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]methoxy]butan-1-ol is sourced from PubChem (CID 123208807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).