2,2,4,4,6,8,8-heptamethylnonane;hexadecane

C32H68 — CID 162121886

IUPAC2,2,4,4,6,8,8-heptamethylnonane;hexadecane
SMILESCC(CC(C)(C)C)CC(C)(C)CC(C)(C)C.CCCCCCCCCCCCCCCC
InChIInChI=1S/2C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h13H,10-12H2,1-9H3;3-16H2,1-2H3
InChIKeyZHNDXYCFSFRPEV-UHFFFAOYSA-N
MW452.90 g/mol
LogP12.40
Rot. Bonds17

About 2,2,4,4,6,8,8-heptamethylnonane;hexadecane

2,2,4,4,6,8,8-heptamethylnonane;hexadecane (PubChem CID 162121886) has the molecular formula C32H68 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2,2,4,4,6,8,8-heptamethylnonane;hexadecane.

Molecular Properties

Compound Name2,2,4,4,6,8,8-heptamethylnonane;hexadecane
PubChem CID162121886
Molecular FormulaC32H68
Molecular Weight452.90 g/mol
Exact Mass452.53
IUPAC Name2,2,4,4,6,8,8-heptamethylnonane;hexadecane
SMILESCC(CC(C)(C)C)CC(C)(C)CC(C)(C)C.CCCCCCCCCCCCCCCC
InChIInChI=1S/2C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h13H,10-12H2,1-9H3;3-16H2,1-2H3
InChIKeyZHNDXYCFSFRPEV-UHFFFAOYSA-N
XLogP12.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.90
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
hexane;2,2,4-trimethyloctane
CID 174278610
pentacontane;2,2,4-trimethylpentane
CID 174882537
1-hexylsulfanyl-3,5,5-trimethylhexane
CID 19076993
1-(3,5,5-trimethylhexoxy)undecane
CID 86724837
4,6,6-trimethyldodecane
CID 123621829
2,2,4-trimethyl-6-phosphoroso-6-(2,4,4-trimethylpentyl)tridecane
CID 19774877
2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane
CID 151128370
pentane;7,7,9-trimethylpentadecane
CID 161309819
4,4,6,12-tetramethyloctadecane
CID 123154666
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,8,8-heptamethylnonane;hexadecane?
The IUPAC name of 2,2,4,4,6,8,8-heptamethylnonane;hexadecane (CID 162121886) is 2,2,4,4,6,8,8-heptamethylnonane;hexadecane.
What is the SMILES notation for 2,2,4,4,6,8,8-heptamethylnonane;hexadecane?
The canonical SMILES for 2,2,4,4,6,8,8-heptamethylnonane;hexadecane is CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C.CCCCCCCCCCCCCCCC.
What is the InChIKey of 2,2,4,4,6,8,8-heptamethylnonane;hexadecane?
The InChIKey is ZHNDXYCFSFRPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h13H,10-12H2,1-9H3;3-16H2,1-2H3.
What are the key properties of 2,2,4,4,6,8,8-heptamethylnonane;hexadecane?
2,2,4,4,6,8,8-heptamethylnonane;hexadecane has a molecular weight of 452.90 g/mol, XLogP of 12.40, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,8,8-heptamethylnonane;hexadecane is sourced from PubChem (CID 162121886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).