4,4-dimethylheptane;methane;4-methylheptane

C29H86 — CID 159758574

IUPAC4,4-dimethylheptane;methane;4-methylheptane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCCC(C)(C)CCC.CCCC(C)CCC
InChIInChI=1S/C9H20.C8H18.12CH4/c1-5-7-9(3,4)8-6-2;1-4-6-8(3)7-5-2;;;;;;;;;;;;/h5-8H2,1-4H3;8H,4-7H2,1-3H3;12*1H4
InChIKeyNEOUMEUVOUXRAY-UHFFFAOYSA-N
MW435.01 g/mol
LogP14.47
Rot. Bonds8

About 4,4-dimethylheptane;methane;4-methylheptane

4,4-dimethylheptane;methane;4-methylheptane (PubChem CID 159758574) has the molecular formula C29H86 and a molecular weight of 435.01 g/mol. Its IUPAC name is 4,4-dimethylheptane;methane;4-methylheptane.

Molecular Properties

Compound Name4,4-dimethylheptane;methane;4-methylheptane
PubChem CID159758574
Molecular FormulaC29H86
Molecular Weight435.01 g/mol
Exact Mass434.67
IUPAC Name4,4-dimethylheptane;methane;4-methylheptane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCCC(C)(C)CCC.CCCC(C)CCC
InChIInChI=1S/C9H20.C8H18.12CH4/c1-5-7-9(3,4)8-6-2;1-4-6-8(3)7-5-2;;;;;;;;;;;;/h5-8H2,1-4H3;8H,4-7H2,1-3H3;12*1H4
InChIKeyNEOUMEUVOUXRAY-UHFFFAOYSA-N
XLogP14.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4,7,7,10-tetramethyltridecane
CID 123261465
4,4,7-trimethyldodecane
CID 91411996
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
4-methylheptane;propane
CID 142171269
5,5-dimethylnonane;5-methylnonane
CID 158755954
3-ethyl-9,12,12-trimethylpentadecane
CID 123730767
acetylene;4-methylheptane
CID 143164229
4,4,6,12-tetramethyloctadecane
CID 123154666
4-methylheptane;pentane
CID 142501546
8-ethyl-4,4-dimethylundecane
CID 123621747
3,6,6,8-tetramethylundecane
CID 90718379

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylheptane;methane;4-methylheptane?
The IUPAC name of 4,4-dimethylheptane;methane;4-methylheptane (CID 159758574) is 4,4-dimethylheptane;methane;4-methylheptane.
What is the SMILES notation for 4,4-dimethylheptane;methane;4-methylheptane?
The canonical SMILES for 4,4-dimethylheptane;methane;4-methylheptane is C.C.C.C.C.C.C.C.C.C.C.C.CCCC(C)(C)CCC.CCCC(C)CCC.
What is the InChIKey of 4,4-dimethylheptane;methane;4-methylheptane?
The InChIKey is NEOUMEUVOUXRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.C8H18.12CH4/c1-5-7-9(3,4)8-6-2;1-4-6-8(3)7-5-2;;;;;;;;;;;;/h5-8H2,1-4H3;8H,4-7H2,1-3H3;12*1H4.
What are the key properties of 4,4-dimethylheptane;methane;4-methylheptane?
4,4-dimethylheptane;methane;4-methylheptane has a molecular weight of 435.01 g/mol, XLogP of 14.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylheptane;methane;4-methylheptane is sourced from PubChem (CID 159758574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).