2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane

C40H78 — CID 91117608

IUPAC2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane
SMILESC=C(CC(CCCCCC(CCC)CC(C)(C)CCCC)CCC1(C)CC1CC(CC)C(CC)CCC)C(C)C
InChIInChI=1S/C40H78/c1-12-17-26-39(9,10)30-35(21-13-2)24-20-18-19-23-34(28-33(8)32(6)7)25-27-40(11)31-38(40)29-37(16-5)36(15-4)22-14-3/h32,34-38H,8,12-31H2,1-7,9-11H3
InChIKeyVQWPRUUXIMJTHM-UHFFFAOYSA-N
MW559.06 g/mol
LogP14.23
Rot. Bonds26

About 2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane

2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane (PubChem CID 91117608) has the molecular formula C40H78 and a molecular weight of 559.06 g/mol. Its IUPAC name is 2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane.

Molecular Properties

Compound Name2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane
PubChem CID91117608
Molecular FormulaC40H78
Molecular Weight559.06 g/mol
Exact Mass558.61
IUPAC Name2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane
SMILESC=C(CC(CCCCCC(CCC)CC(C)(C)CCCC)CCC1(C)CC1CC(CC)C(CC)CCC)C(C)C
InChIInChI=1S/C40H78/c1-12-17-26-39(9,10)30-35(21-13-2)24-20-18-19-23-34(28-33(8)32(6)7)25-27-40(11)31-38(40)29-37(16-5)36(15-4)22-14-3/h32,34-38H,8,12-31H2,1-7,9-11H3
InChIKeyVQWPRUUXIMJTHM-UHFFFAOYSA-N
XLogP14.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.06
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane?
The IUPAC name of 2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane (CID 91117608) is 2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane.
What is the SMILES notation for 2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane?
The canonical SMILES for 2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane is C=C(CC(CCCCCC(CCC)CC(C)(C)CCCC)CCC1(C)CC1CC(CC)C(CC)CCC)C(C)C.
What is the InChIKey of 2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane?
The InChIKey is VQWPRUUXIMJTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78/c1-12-17-26-39(9,10)30-35(21-13-2)24-20-18-19-23-34(28-33(8)32(6)7)25-27-40(11)31-38(40)29-37(16-5)36(15-4)22-14-3/h32,34-38H,8,12-31H2,1-7,9-11H3.
What are the key properties of 2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane?
2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane has a molecular weight of 559.06 g/mol, XLogP of 14.23, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diethylhexyl)-1-[11,11-dimethyl-3-(3-methyl-2-methylidenebutyl)-9-propylpentadecyl]-1-methylcyclopropane is sourced from PubChem (CID 91117608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).