14-hexyl-13-(2-methylundecan-2-yl)triacontane

C48H98 — CID 19962270

IUPAC14-hexyl-13-(2-methylundecan-2-yl)triacontane
SMILESCCCCCCCCCCCCCCCCC(CCCCCC)C(CCCCCCCCCCCC)C(C)(C)CCCCCCCCC
InChIInChI=1S/C48H98/c1-7-11-15-19-22-24-26-27-28-29-30-32-35-39-43-46(42-38-18-14-10-4)47(44-40-36-33-31-25-23-20-16-12-8-2)48(5,6)45-41-37-34-21-17-13-9-3/h46-47H,7-45H2,1-6H3
InChIKeyPPLLTNRMVCLPJT-UHFFFAOYSA-N
MW675.31 g/mol
LogP18.54
Rot. Bonds41

About 14-hexyl-13-(2-methylundecan-2-yl)triacontane

14-hexyl-13-(2-methylundecan-2-yl)triacontane (PubChem CID 19962270) has the molecular formula C48H98 and a molecular weight of 675.31 g/mol. Its IUPAC name is 14-hexyl-13-(2-methylundecan-2-yl)triacontane.

Molecular Properties

Compound Name14-hexyl-13-(2-methylundecan-2-yl)triacontane
PubChem CID19962270
Molecular FormulaC48H98
Molecular Weight675.31 g/mol
Exact Mass674.77
IUPAC Name14-hexyl-13-(2-methylundecan-2-yl)triacontane
SMILESCCCCCCCCCCCCCCCCC(CCCCCC)C(CCCCCCCCCCCC)C(C)(C)CCCCCCCCC
InChIInChI=1S/C48H98/c1-7-11-15-19-22-24-26-27-28-29-30-32-35-39-43-46(42-38-18-14-10-4)47(44-40-36-33-31-25-23-20-16-12-8-2)48(5,6)45-41-37-34-21-17-13-9-3/h46-47H,7-45H2,1-6H3
InChIKeyPPLLTNRMVCLPJT-UHFFFAOYSA-N
XLogP18.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.31
LogP ≤ 518.54
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

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4,5,5-trimethyldodecane
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6-tert-butyl-7-(3-methylpentyl)tridecane
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8,9-dibutylhexadecane
CID 530025
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CID 91342880
3,3-dimethyldecan-2-ol
CID 87975868
3,3-dimethylnonan-2-ol
CID 19931299
2,2,22,22-tetramethyl-12-nonyltricosane
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Frequently Asked Questions

What is the IUPAC name of 14-hexyl-13-(2-methylundecan-2-yl)triacontane?
The IUPAC name of 14-hexyl-13-(2-methylundecan-2-yl)triacontane (CID 19962270) is 14-hexyl-13-(2-methylundecan-2-yl)triacontane.
What is the SMILES notation for 14-hexyl-13-(2-methylundecan-2-yl)triacontane?
The canonical SMILES for 14-hexyl-13-(2-methylundecan-2-yl)triacontane is CCCCCCCCCCCCCCCCC(CCCCCC)C(CCCCCCCCCCCC)C(C)(C)CCCCCCCCC.
What is the InChIKey of 14-hexyl-13-(2-methylundecan-2-yl)triacontane?
The InChIKey is PPLLTNRMVCLPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H98/c1-7-11-15-19-22-24-26-27-28-29-30-32-35-39-43-46(42-38-18-14-10-4)47(44-40-36-33-31-25-23-20-16-12-8-2)48(5,6)45-41-37-34-21-17-13-9-3/h46-47H,7-45H2,1-6H3.
What are the key properties of 14-hexyl-13-(2-methylundecan-2-yl)triacontane?
14-hexyl-13-(2-methylundecan-2-yl)triacontane has a molecular weight of 675.31 g/mol, XLogP of 18.54, 41 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hexyl-13-(2-methylundecan-2-yl)triacontane is sourced from PubChem (CID 19962270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).