1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium

C22H39V- — CID 163369923

IUPAC1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium
SMILESCCCCC.C[CH-]c1ccc(C(C)(C)CC(C)(C)CC)cc1.[V]
InChIInChI=1S/C17H27.C5H12.V/c1-7-14-9-11-15(12-10-14)17(5,6)13-16(3,4)8-2;1-3-5-4-2;/h7,9-12H,8,13H2,1-6H3;3-5H2,1-2H3;/q-1;;
InChIKeyHTZCEEDTLSWDEO-UHFFFAOYSA-N
MW354.50 g/mol
LogP7.56
Rot. Bonds7

About 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium

1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium (PubChem CID 163369923) has the molecular formula C22H39V- and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium.

Molecular Properties

Compound Name1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium
PubChem CID163369923
Molecular FormulaC22H39V-
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium
SMILESCCCCC.C[CH-]c1ccc(C(C)(C)CC(C)(C)CC)cc1.[V]
InChIInChI=1S/C17H27.C5H12.V/c1-7-14-9-11-15(12-10-14)17(5,6)13-16(3,4)8-2;1-3-5-4-2;/h7,9-12H,8,13H2,1-6H3;3-5H2,1-2H3;/q-1;;
InChIKeyHTZCEEDTLSWDEO-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene
CID 123620932
[6-[4-[7-[dimethoxy(methyl)silyl]-2,4,4-trimethylheptan-2-yl]phenyl]-4,4,6-trimethylheptyl]-dimethoxy-methylsilane
CID 58760845
1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene
CID 22975899
[4-(3,5,5-trimethylheptan-3-yl)phenyl] hypoiodite
CID 162524309
(2,4,4,6-tetramethyl-6-phenylheptan-2-yl)benzene
CID 164800464
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
4-[4-(4-amino-2,4-dimethylpentan-2-yl)phenyl]-2,4-dimethylpentan-2-amine
CID 67561114
4-(2-methylbutan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 161085826
1-ethyl-4-(2-methylheptan-2-yl)benzene
CID 54310984
(4,4-dimethyl-2-phenylhexan-2-yl)benzene
CID 59841354
1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol
CID 23135771

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium?
The IUPAC name of 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium (CID 163369923) is 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium.
What is the SMILES notation for 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium?
The canonical SMILES for 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium is CCCCC.C[CH-]c1ccc(C(C)(C)CC(C)(C)CC)cc1.[V].
What is the InChIKey of 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium?
The InChIKey is HTZCEEDTLSWDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27.C5H12.V/c1-7-14-9-11-15(12-10-14)17(5,6)13-16(3,4)8-2;1-3-5-4-2;/h7,9-12H,8,13H2,1-6H3;3-5H2,1-2H3;/q-1;;.
What are the key properties of 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium?
1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium has a molecular weight of 354.50 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)benzene;pentane;vanadium is sourced from PubChem (CID 163369923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).