1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane

C38H76 — CID 123658448

IUPAC1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane
SMILESCCCCCC1C(C)CC1CC(CC)C(C)CCC(C)C(C)CCCC(CC)C(CC)CC(CC)C(C)C
InChIInChI=1S/C38H76/c1-12-17-18-22-38-32(11)25-37(38)27-35(15-4)31(10)24-23-30(9)29(8)20-19-21-33(13-2)36(16-5)26-34(14-3)28(6)7/h28-38H,12-27H2,1-11H3
InChIKeyXKVZOVBEOYJKSA-UHFFFAOYSA-N
MW533.03 g/mol
LogP13.24
Rot. Bonds23

About 1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane

1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane (PubChem CID 123658448) has the molecular formula C38H76 and a molecular weight of 533.03 g/mol. Its IUPAC name is 1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane.

Molecular Properties

Compound Name1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane
PubChem CID123658448
Molecular FormulaC38H76
Molecular Weight533.03 g/mol
Exact Mass532.59
IUPAC Name1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane
SMILESCCCCCC1C(C)CC1CC(CC)C(C)CCC(C)C(C)CCCC(CC)C(CC)CC(CC)C(C)C
InChIInChI=1S/C38H76/c1-12-17-18-22-38-32(11)25-37(38)27-35(15-4)31(10)24-23-30(9)29(8)20-19-21-33(13-2)36(16-5)26-34(14-3)28(6)7/h28-38H,12-27H2,1-11H3
InChIKeyXKVZOVBEOYJKSA-UHFFFAOYSA-N
XLogP13.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 513.24
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

1,3-dimethyl-2-pentylcyclobutane
CID 91222798
8-ethyl-7-methylhexadecane
CID 56974440
1-(3-ethyl-4-methylheptyl)-2-methylcyclopropane
CID 123890529
1-(3-ethyl-2-methyltetradecyl)-2-methyl-3-propylcyclobutane
CID 123714162
1-(2-ethyl-3-methylbutyl)-2,3-dimethylcyclobutane
CID 91456729
1,2-dimethyl-3-(5,6,8-trimethylundecyl)cyclobutane
CID 91067636
1-ethyl-3-methyl-2-(2-methyloctyl)cyclobutane
CID 123179311
N,6-diethyl-5-methyl-N-[2-(2-methylcyclopropyl)ethyl]nonan-1-amine
CID 123644538
4-ethyl-2,3,6,7,10-pentamethyl-11-propylheptadecane
CID 142573468
1-(2-butyl-3,5-dimethylheptyl)-2-ethylcyclopropane
CID 123453301
ethane;(3R)-3-ethyl-2-methylheptane
CID 166461427
8-methyl-7-pentylhexadecane
CID 123739023

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane?
The IUPAC name of 1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane (CID 123658448) is 1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane.
What is the SMILES notation for 1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane?
The canonical SMILES for 1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane is CCCCCC1C(C)CC1CC(CC)C(C)CCC(C)C(C)CCCC(CC)C(CC)CC(CC)C(C)C.
What is the InChIKey of 1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane?
The InChIKey is XKVZOVBEOYJKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76/c1-12-17-18-22-38-32(11)25-37(38)27-35(15-4)31(10)24-23-30(9)29(8)20-19-21-33(13-2)36(16-5)26-34(14-3)28(6)7/h28-38H,12-27H2,1-11H3.
What are the key properties of 1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane?
1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane has a molecular weight of 533.03 g/mol, XLogP of 13.24, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-pentyl-3-(2,11,12,14-tetraethyl-3,6,7,15-tetramethylhexadecyl)cyclobutane is sourced from PubChem (CID 123658448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).