2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid

C21H42N2O2 — CID 88746453

IUPAC2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid
SMILESCC(C)CC(CC(C)C)CC(CC(C)C)CC(C)C.N=C=O.N=C=O
InChIInChI=1S/C19H40.2CHNO/c1-14(2)9-18(10-15(3)4)13-19(11-16(5)6)12-17(7)8;2*2-1-3/h14-19H,9-13H2,1-8H3;2*2H
InChIKeyOHJZIOYWINBJPE-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.60
Rot. Bonds10

About 2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid

2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid (PubChem CID 88746453) has the molecular formula C21H42N2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is 2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid.

Molecular Properties

Compound Name2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid
PubChem CID88746453
Molecular FormulaC21H42N2O2
Molecular Weight354.58 g/mol
Exact Mass354.32
IUPAC Name2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid
SMILESCC(C)CC(CC(C)C)CC(CC(C)C)CC(C)C.N=C=O.N=C=O
InChIInChI=1S/C19H40.2CHNO/c1-14(2)9-18(10-15(3)4)13-19(11-16(5)6)12-17(7)8;2*2-1-3/h14-19H,9-13H2,1-8H3;2*2H
InChIKeyOHJZIOYWINBJPE-UHFFFAOYSA-N
XLogP6.60
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid 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

2-[6-methyl-2-[4-methyl-2-(2-methylpropyl)pentyl]-4-(2-methylpropyl)heptyl]propane-1,3-diamine
CID 176735461
isocyanic acid;methane;3-methylpentane
CID 174793892
2-fluoropropane;isocyanic acid
CID 175283113
isocyanic acid;propan-2-amine
CID 172845143
1,5-dideuterio-3-methylpentane;isocyanic acid
CID 175806677
2,4-dimethylpentane
CID 157050020
2,4,6,8,10,12,14,16,18,20-decamethylhenicosane
CID 123384520
(4R,8R)-2,4,6,8,10-pentamethylundecane
CID 134836322
4-ethyl-2-methylhexane;yttrium
CID 58009185
bis(4-ethyl-2-methylhexane);2-methylbutane
CID 161441490
5,9-diethyl-7-(2-methylpropyl)tridecane
CID 173141748
fluoromethane;isocyanic acid
CID 174867552

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid?
The IUPAC name of 2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid (CID 88746453) is 2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid.
What is the SMILES notation for 2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid?
The canonical SMILES for 2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid is CC(C)CC(CC(C)C)CC(CC(C)C)CC(C)C.N=C=O.N=C=O.
What is the InChIKey of 2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid?
The InChIKey is OHJZIOYWINBJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40.2CHNO/c1-14(2)9-18(10-15(3)4)13-19(11-16(5)6)12-17(7)8;2*2-1-3/h14-19H,9-13H2,1-8H3;2*2H.
What are the key properties of 2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid?
2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid has a molecular weight of 354.58 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid is sourced from PubChem (CID 88746453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).