1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane

C31H62 — CID 123398871

IUPAC1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane
SMILESCCCCCCCC(C)C(CCCC(C)CCCC)C(C)C(CC)C(C)CC1CC1C
InChIInChI=1S/C31H62/c1-9-12-14-15-16-20-25(5)31(21-17-19-24(4)18-13-10-2)28(8)30(11-3)27(7)23-29-22-26(29)6/h24-31H,9-23H2,1-8H3
InChIKeyAJIYOQLLGGIEMG-UHFFFAOYSA-N
MW434.84 g/mol
LogP10.94
Rot. Bonds20

About 1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane

1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane (PubChem CID 123398871) has the molecular formula C31H62 and a molecular weight of 434.84 g/mol. Its IUPAC name is 1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane.

Molecular Properties

Compound Name1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane
PubChem CID123398871
Molecular FormulaC31H62
Molecular Weight434.84 g/mol
Exact Mass434.49
IUPAC Name1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane
SMILESCCCCCCCC(C)C(CCCC(C)CCCC)C(C)C(CC)C(C)CC1CC1C
InChIInChI=1S/C31H62/c1-9-12-14-15-16-20-25(5)31(21-17-19-24(4)18-13-10-2)28(8)30(11-3)27(7)23-29-22-26(29)6/h24-31H,9-23H2,1-8H3
InChIKeyAJIYOQLLGGIEMG-UHFFFAOYSA-N
XLogP10.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.84
LogP ≤ 510.94
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

11-butyl-8,10,12-trimethyl-9-pentyltricosane
CID 123560008
1-(3,4-diethyl-2,5-dimethylhexyl)-2-methylcyclopropane
CID 123891563
5,9,13,23-tetramethylnonatriacontane
CID 6430646
5,9-dimethyloctacosane
CID 86017569
(5S,9R)-5,9-dimethylpentadecane
CID 12993532
5,9,13-trimethylnonatriacontane
CID 6430649
1-(6-ethyl-2,5,7-trimethyldecyl)-2-methylcyclopropane
CID 123235703
9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane
CID 161438348
15,19-dimethylpentatriacontane
CID 521781
5,13,19-trimethylheptatriacontane
CID 172565409
8,12,20-trimethyltetracontane
CID 6430679
(15R,19S)-15,19-dimethylheptatriacontane
CID 162889716

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane?
The IUPAC name of 1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane (CID 123398871) is 1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane.
What is the SMILES notation for 1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane?
The canonical SMILES for 1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane is CCCCCCCC(C)C(CCCC(C)CCCC)C(C)C(CC)C(C)CC1CC1C.
What is the InChIKey of 1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane?
The InChIKey is AJIYOQLLGGIEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62/c1-9-12-14-15-16-20-25(5)31(21-17-19-24(4)18-13-10-2)28(8)30(11-3)27(7)23-29-22-26(29)6/h24-31H,9-23H2,1-8H3.
What are the key properties of 1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane?
1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane has a molecular weight of 434.84 g/mol, XLogP of 10.94, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane is sourced from PubChem (CID 123398871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).