11-butyl-12-methyldocosane

C27H56 — CID 151619606

IUPAC11-butyl-12-methyldocosane
SMILESCCCCCCCCCCC(C)C(CCCC)CCCCCCCCCC
InChIInChI=1S/C27H56/c1-5-8-11-13-15-17-19-21-23-26(4)27(24-10-7-3)25-22-20-18-16-14-12-9-6-2/h26-27H,5-25H2,1-4H3
InChIKeyQOFLEOULQPNPMR-UHFFFAOYSA-N
MW380.75 g/mol
LogP10.49
Rot. Bonds22

About 11-butyl-12-methyldocosane

11-butyl-12-methyldocosane (PubChem CID 151619606) has the molecular formula C27H56 and a molecular weight of 380.75 g/mol. Its IUPAC name is 11-butyl-12-methyldocosane.

Molecular Properties

Compound Name11-butyl-12-methyldocosane
PubChem CID151619606
Molecular FormulaC27H56
Molecular Weight380.75 g/mol
Exact Mass380.44
IUPAC Name11-butyl-12-methyldocosane
SMILESCCCCCCCCCCC(C)C(CCCC)CCCCCCCCCC
InChIInChI=1S/C27H56/c1-5-8-11-13-15-17-19-21-23-26(4)27(24-10-7-3)25-22-20-18-16-14-12-9-6-2/h26-27H,5-25H2,1-4H3
InChIKeyQOFLEOULQPNPMR-UHFFFAOYSA-N
XLogP10.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.75
LogP ≤ 510.49
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

9-butyl-10-methyloctadecane
CID 174796911
8-methyl-7-pentylhexadecane
CID 123739023
11-butyl-4,12-dimethylhexacosane
CID 153276658
8-ethyl-7-methylhexadecane
CID 56974440
6-[(2S)-1-fluoropropan-2-yl]tridecane
CID 154930317
5,6-diethyldodecane
CID 90761715
11,12-dimethyloctacosane
CID 23345853
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyltricosane
CID 173430605
8,9-dimethylhexacosane
CID 160651612
8,9-dibutylhexadecane
CID 530025

Frequently Asked Questions

What is the IUPAC name of 11-butyl-12-methyldocosane?
The IUPAC name of 11-butyl-12-methyldocosane (CID 151619606) is 11-butyl-12-methyldocosane.
What is the SMILES notation for 11-butyl-12-methyldocosane?
The canonical SMILES for 11-butyl-12-methyldocosane is CCCCCCCCCCC(C)C(CCCC)CCCCCCCCCC.
What is the InChIKey of 11-butyl-12-methyldocosane?
The InChIKey is QOFLEOULQPNPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56/c1-5-8-11-13-15-17-19-21-23-26(4)27(24-10-7-3)25-22-20-18-16-14-12-9-6-2/h26-27H,5-25H2,1-4H3.
What are the key properties of 11-butyl-12-methyldocosane?
11-butyl-12-methyldocosane has a molecular weight of 380.75 g/mol, XLogP of 10.49, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-12-methyldocosane is sourced from PubChem (CID 151619606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).