2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene

C23H40O — CID 20589144

IUPAC2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1C
InChIInChI=1S/C23H40O/c1-8-9-10-11-12-13-16-24-21-15-14-20(17-19(21)2)23(6,7)18-22(3,4)5/h14-15,17H,8-13,16,18H2,1-7H3
InChIKeyRXRYSMVJNQVMIJ-UHFFFAOYSA-N
MW332.57 g/mol
LogP7.45
Rot. Bonds10

About 2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene

2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 20589144) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is 2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID20589144
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Name2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1C
InChIInChI=1S/C23H40O/c1-8-9-10-11-12-13-16-24-21-15-14-20(17-19(21)2)23(6,7)18-22(3,4)5/h14-15,17H,8-13,16,18H2,1-7H3
InChIKeyRXRYSMVJNQVMIJ-UHFFFAOYSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 71404525
N,N-dimethyl-2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
CID 3085515
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 57114329
sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
CID 23680989
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
CID 54425334
butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
CID 2580791
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene (CID 20589144) is 2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene is CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1C.
What is the InChIKey of 2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is RXRYSMVJNQVMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O/c1-8-9-10-11-12-13-16-24-21-15-14-20(17-19(21)2)23(6,7)18-22(3,4)5/h14-15,17H,8-13,16,18H2,1-7H3.
What are the key properties of 2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 332.57 g/mol, XLogP of 7.45, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 20589144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).