1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane

C28H56 — CID 123839197

IUPAC1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane
SMILESCCCCC(CC)CCCCC(C)C(C)CC(CCC)CCCC1(C)CC1C
InChIInChI=1S/C28H56/c1-8-11-17-26(10-3)18-13-12-16-23(4)24(5)21-27(15-9-2)19-14-20-28(7)22-25(28)6/h23-27H,8-22H2,1-7H3
InChIKeyPAYGEVZAYJDUEF-UHFFFAOYSA-N
MW392.76 g/mol
LogP10.06
Rot. Bonds18

About 1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane

1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane (PubChem CID 123839197) has the molecular formula C28H56 and a molecular weight of 392.76 g/mol. Its IUPAC name is 1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane.

Molecular Properties

Compound Name1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane
PubChem CID123839197
Molecular FormulaC28H56
Molecular Weight392.76 g/mol
Exact Mass392.44
IUPAC Name1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane
SMILESCCCCC(CC)CCCCC(C)C(C)CC(CCC)CCCC1(C)CC1C
InChIInChI=1S/C28H56/c1-8-11-17-26(10-3)18-13-12-16-23(4)24(5)21-27(15-9-2)19-14-20-28(7)22-25(28)6/h23-27H,8-22H2,1-7H3
InChIKeyPAYGEVZAYJDUEF-UHFFFAOYSA-N
XLogP10.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.76
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-(1,2-dimethylcyclopropyl)propyl]-2-(2-methylcyclopropyl)undecyl]-1-methyl-3-(2-methylpentyl)cyclobutane
CID 123503704
1-(3-ethylpentyl)-1,2-dimethylcyclopropane
CID 123883957
8-ethyl-2-methyl-4-propyldodecane
CID 123360222
5-ethylnonane;5-propylnonane
CID 157441807
14-butyl-8-ethyl-3,12,16,17-tetramethylicosane
CID 123942222
4-ethylnonadecane
CID 22223766
4-ethylhexadecane
CID 528433
1-methyl-2-(5-methylundecan-4-yl)-1-nonylcyclopropane
CID 123620432
4-ethyl-6-propyltridecane
CID 90859634
4-ethyl-6-propyltetradecane
CID 91553020
8-ethyl-10-propyloctadecane
CID 91006189
9-butyl-7-propylheptadecane
CID 91567761

Frequently Asked Questions

What is the IUPAC name of 1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane?
The IUPAC name of 1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane (CID 123839197) is 1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane.
What is the SMILES notation for 1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane?
The canonical SMILES for 1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane is CCCCC(CC)CCCCC(C)C(C)CC(CCC)CCCC1(C)CC1C.
What is the InChIKey of 1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane?
The InChIKey is PAYGEVZAYJDUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56/c1-8-11-17-26(10-3)18-13-12-16-23(4)24(5)21-27(15-9-2)19-14-20-28(7)22-25(28)6/h23-27H,8-22H2,1-7H3.
What are the key properties of 1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane?
1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane has a molecular weight of 392.76 g/mol, XLogP of 10.06, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-ethyl-6,7-dimethyl-4-propylhexadecyl)-1,2-dimethylcyclopropane is sourced from PubChem (CID 123839197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).