benzene;3,4,5-trimethylundecane

C20H36 — CID 174304647

IUPACbenzene;3,4,5-trimethylundecane
SMILESCCCCCCC(C)C(C)C(C)CC.c1ccccc1
InChIInChI=1S/C14H30.C6H6/c1-6-8-9-10-11-13(4)14(5)12(3)7-2;1-2-4-6-5-3-1/h12-14H,6-11H2,1-5H3;1-6H
InChIKeyLMNXJZQLBRYRHZ-UHFFFAOYSA-N
MW276.51 g/mol
LogP6.96
Rot. Bonds8

About benzene;3,4,5-trimethylundecane

benzene;3,4,5-trimethylundecane (PubChem CID 174304647) has the molecular formula C20H36 and a molecular weight of 276.51 g/mol. Its IUPAC name is benzene;3,4,5-trimethylundecane.

Molecular Properties

Compound Namebenzene;3,4,5-trimethylundecane
PubChem CID174304647
Molecular FormulaC20H36
Molecular Weight276.51 g/mol
Exact Mass276.28
IUPAC Namebenzene;3,4,5-trimethylundecane
SMILESCCCCCCC(C)C(C)C(C)CC.c1ccccc1
InChIInChI=1S/C14H30.C6H6/c1-6-8-9-10-11-13(4)14(5)12(3)7-2;1-2-4-6-5-3-1/h12-14H,6-11H2,1-5H3;1-6H
InChIKeyLMNXJZQLBRYRHZ-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 56.96
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

3,4,5-trimethyltridecane
CID 21201053
(3R,4S)-2,3,4-trimethyltriacontane
CID 162967573
3,4-dimethyldecane;ethane
CID 170980289
2,3-dimethylnonacosane
CID 71331945
3,6,7,8-tetramethyltridecane
CID 123428805
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853
8,9-dimethylhexacosane
CID 160651612
11,12-dimethyltricosane
CID 173430605
4,5,6,7,8,9-hexamethyloctadecane
CID 123746260
4-ethyl-5,6-dimethylheptadecane
CID 123804751

Frequently Asked Questions

What is the IUPAC name of benzene;3,4,5-trimethylundecane?
The IUPAC name of benzene;3,4,5-trimethylundecane (CID 174304647) is benzene;3,4,5-trimethylundecane.
What is the SMILES notation for benzene;3,4,5-trimethylundecane?
The canonical SMILES for benzene;3,4,5-trimethylundecane is CCCCCCC(C)C(C)C(C)CC.c1ccccc1.
What is the InChIKey of benzene;3,4,5-trimethylundecane?
The InChIKey is LMNXJZQLBRYRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30.C6H6/c1-6-8-9-10-11-13(4)14(5)12(3)7-2;1-2-4-6-5-3-1/h12-14H,6-11H2,1-5H3;1-6H.
What are the key properties of benzene;3,4,5-trimethylundecane?
benzene;3,4,5-trimethylundecane has a molecular weight of 276.51 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3,4,5-trimethylundecane is sourced from PubChem (CID 174304647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).