9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane

C66H136 — CID 161438348

IUPAC9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane
SMILESCCCCCCCCCCCCCCCCC(C)C(CCC(C)CCCC(C)C)C(C)CC.CCCCCCCCCCCCCCCCC(C)CCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/2C33H68/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32(7)33(31(6)9-2)28-27-30(5)25-23-24-29(3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(5)28-29-33(6)27-22-26-31(4)25-21-23-30(2)3/h29-33H,8-28H2,1-7H3;30-33H,7-29H2,1-6H3
InChIKeyVYYCCARTGITBOL-UHFFFAOYSA-N
MW929.81 g/mol
LogP24.94
Rot. Bonds51

About 9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane

9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane (PubChem CID 161438348) has the molecular formula C66H136 and a molecular weight of 929.81 g/mol. Its IUPAC name is 9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane.

Molecular Properties

Compound Name9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane
PubChem CID161438348
Molecular FormulaC66H136
Molecular Weight929.81 g/mol
Exact Mass929.06
IUPAC Name9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane
SMILESCCCCCCCCCCCCCCCCC(C)C(CCC(C)CCCC(C)C)C(C)CC.CCCCCCCCCCCCCCCCC(C)CCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/2C33H68/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32(7)33(31(6)9-2)28-27-30(5)25-23-24-29(3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(5)28-29-33(6)27-22-26-31(4)25-21-23-30(2)3/h29-33H,8-28H2,1-7H3;30-33H,7-29H2,1-6H3
InChIKeyVYYCCARTGITBOL-UHFFFAOYSA-N
XLogP24.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds51
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.81
LogP ≤ 524.94
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

2,6-dimethylicosane
CID 54262109
2,6-dimethyltriacontane
CID 526581
2,6,10-trimethyldocosane
CID 175986851
2,15,18-trimethylhentriacontane
CID 90944921
2,6-dimethyltridecane
CID 524061
2,8-dimethylhexacosane
CID 91748840
2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6-dimethylundecane
CID 28453
2,44-dimethyltripentacontane
CID 123367078
2,10,16-trimethyloctacosane
CID 91748811
9,13,14,17-tetramethyltriacontane
CID 173157426
8,11,12-trimethyltricosane
CID 175564994

Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane?
The IUPAC name of 9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane (CID 161438348) is 9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane.
What is the SMILES notation for 9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane?
The canonical SMILES for 9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane is CCCCCCCCCCCCCCCCC(C)C(CCC(C)CCCC(C)C)C(C)CC.CCCCCCCCCCCCCCCCC(C)CCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane?
The InChIKey is VYYCCARTGITBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H68/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32(7)33(31(6)9-2)28-27-30(5)25-23-24-29(3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(5)28-29-33(6)27-22-26-31(4)25-21-23-30(2)3/h29-33H,8-28H2,1-7H3;30-33H,7-29H2,1-6H3.
What are the key properties of 9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane?
9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane has a molecular weight of 929.81 g/mol, XLogP of 24.94, 51 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yl-2,6,10-trimethylhexacosane;2,6,10,13-tetramethylnonacosane is sourced from PubChem (CID 161438348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).