1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene

C23H40O2 — CID 91461298

IUPAC1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(OC(C)(C)CCOC(C)C)cc1
InChIInChI=1S/C23H40O2/c1-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)25-23(4,5)18-19-24-20(2)3/h14-17,20H,6-13,18-19H2,1-5H3
InChIKeyMVPJUMUGILSVQR-UHFFFAOYSA-N
MW348.57 g/mol
LogP6.95
Rot. Bonds14

About 1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene

1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene (PubChem CID 91461298) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene.

Molecular Properties

Compound Name1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene
PubChem CID91461298
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(OC(C)(C)CCOC(C)C)cc1
InChIInChI=1S/C23H40O2/c1-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)25-23(4,5)18-19-24-20(2)3/h14-17,20H,6-13,18-19H2,1-5H3
InChIKeyMVPJUMUGILSVQR-UHFFFAOYSA-N
XLogP6.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane;1-hexyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143474263
1-hexoxy-4-pentylbenzene
CID 54277450
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
(4-nonylphenyl) 2-methyl-2-octyldodecanoate
CID 138503838
1-butyl-4-nonylbenzene
CID 59545302
1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene
CID 170689211
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
CID 59959489
CID 59959489
1-tert-butyl-4-undecylbenzene
CID 162402478

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene?
The IUPAC name of 1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene (CID 91461298) is 1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene.
What is the SMILES notation for 1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene?
The canonical SMILES for 1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene is CCCCCCCCCc1ccc(OC(C)(C)CCOC(C)C)cc1.
What is the InChIKey of 1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene?
The InChIKey is MVPJUMUGILSVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)25-23(4,5)18-19-24-20(2)3/h14-17,20H,6-13,18-19H2,1-5H3.
What are the key properties of 1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene?
1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene has a molecular weight of 348.57 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene is sourced from PubChem (CID 91461298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).