(3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane

C27H54 — CID 123672585

IUPAC(3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane
SMILESCCCC(C)C(CCCCCCCC(CC)CCC1CC1)CCC(C)CC
InChIInChI=1S/C27H54/c1-6-14-24(5)27(22-17-23(4)7-2)16-13-11-9-10-12-15-25(8-3)18-19-26-20-21-26/h23-27H,6-22H2,1-5H3
InChIKeyMGKYJFBLBJDUCR-UHFFFAOYSA-N
MW378.73 g/mol
LogP9.81
Rot. Bonds19

About (3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane

(3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane (PubChem CID 123672585) has the molecular formula C27H54 and a molecular weight of 378.73 g/mol. Its IUPAC name is (3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane.

Molecular Properties

Compound Name(3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane
PubChem CID123672585
Molecular FormulaC27H54
Molecular Weight378.73 g/mol
Exact Mass378.42
IUPAC Name(3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane
SMILESCCCC(C)C(CCCCCCCC(CC)CCC1CC1)CCC(C)CC
InChIInChI=1S/C27H54/c1-6-14-24(5)27(22-17-23(4)7-2)16-13-11-9-10-12-15-25(8-3)18-19-26-20-21-26/h23-27H,6-22H2,1-5H3
InChIKeyMGKYJFBLBJDUCR-UHFFFAOYSA-N
XLogP9.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.73
LogP ≤ 59.81
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

7-methylnonylcyclopropane
CID 123906260
11-ethyl-3-methyltetradecane
CID 123200411
3-methylpentylcyclopropane
CID 56979389
6-butyl-3,7-dimethylundecane
CID 123359248
3-ethylpentylcyclopropane
CID 91030831
(7-methyl-3-propylundecyl)cyclopropane
CID 123743915
3-ethylhexylcyclopentane
CID 123372890
9-ethyl-3-methyltridecane
CID 54105230
7-ethylpentadecane;5-ethylundecane;3-methylundecane;nonane;tridecane;undecane
CID 161368370
butylcyclohexane;4-ethylundecane
CID 174961774
3-ethyl-10-methyldodecane
CID 54169175
1-(7-ethyl-15-methyl-2-propylheptadecyl)-3-methylcyclohexane
CID 178080856

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane?
The IUPAC name of (3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane (CID 123672585) is (3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane.
What is the SMILES notation for (3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane?
The canonical SMILES for (3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane is CCCC(C)C(CCCCCCCC(CC)CCC1CC1)CCC(C)CC.
What is the InChIKey of (3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane?
The InChIKey is MGKYJFBLBJDUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54/c1-6-14-24(5)27(22-17-23(4)7-2)16-13-11-9-10-12-15-25(8-3)18-19-26-20-21-26/h23-27H,6-22H2,1-5H3.
What are the key properties of (3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane?
(3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane has a molecular weight of 378.73 g/mol, XLogP of 9.81, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-14-methyl-11-pentan-2-ylhexadecyl)cyclopropane is sourced from PubChem (CID 123672585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).