13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane

C90H182 — CID 141113065

IUPAC13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCC)(CCCCCCCCCC)C(CCCCCCC)(CCCCCCCC)C(CCCCCC)CCCCCCCCCC
InChIInChI=1S/C90H182/c1-10-19-28-37-44-49-51-54-59-65-73-82-88(80-71-63-57-52-46-39-30-21-12-3,81-72-64-58-53-50-45-38-29-20-11-2)90(85-76-67-56-42-33-24-15-6,86-77-68-60-48-41-32-23-14-5)89(83-74-62-35-26-17-8,84-75-66-43-34-25-16-7)87(78-69-36-27-18-9)79-70-61-55-47-40-31-22-13-4/h87H,10-86H2,1-9H3
InChIKeyDAINSIUJUGUSFN-UHFFFAOYSA-N
MW1264.45 g/mol
LogP34.78
Rot. Bonds80

About 13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane

13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane (PubChem CID 141113065) has the molecular formula C90H182 and a molecular weight of 1264.45 g/mol. Its IUPAC name is 13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane.

Molecular Properties

Compound Name13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane
PubChem CID141113065
Molecular FormulaC90H182
Molecular Weight1264.45 g/mol
Exact Mass1263.42
IUPAC Name13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCC)(CCCCCCCCCC)C(CCCCCCC)(CCCCCCCC)C(CCCCCC)CCCCCCCCCC
InChIInChI=1S/C90H182/c1-10-19-28-37-44-49-51-54-59-65-73-82-88(80-71-63-57-52-46-39-30-21-12-3,81-72-64-58-53-50-45-38-29-20-11-2)90(85-76-67-56-42-33-24-15-6,86-77-68-60-48-41-32-23-14-5)89(83-74-62-35-26-17-8,84-75-66-43-34-25-16-7)87(78-69-36-27-18-9)79-70-61-55-47-40-31-22-13-4/h87H,10-86H2,1-9H3
InChIKeyDAINSIUJUGUSFN-UHFFFAOYSA-N
XLogP34.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds80
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.45
LogP ≤ 534.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane with MolForge

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Related Compounds

15-decyl-16-dodecyl-14-heptyl-18-hexadecyl-13-hexyl-15-nonyl-14-octyl-18-pentadecyl-17-tetradecyl-17-tridecyl-16-undecylpentatriacontane
CID 91221048
13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane
CID 90777145
10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane
CID 141090790
13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane
CID 141153698
9-butyl-8-ethyl-10-heptyl-10-hexyl-7-methyl-11-nonyl-11-octyl-9-pentyl-8-propylhenicosane
CID 141081090
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
11-decyl-10-heptyl-12,12-dimethyl-11-nonyl-10-octyltetracosane
CID 141086916
11-(2-methylheptan-2-yl)docosane
CID 57252514
7,8-dihexylicosan-7-ylphosphane
CID 18442252
5,5-dibutyl-6-propyltetradecane
CID 151501472
9-octyl-10-pentyloctadecan-9-amine
CID 87446758

Frequently Asked Questions

What is the IUPAC name of 13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane?
The IUPAC name of 13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane (CID 141113065) is 13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane.
What is the SMILES notation for 13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane?
The canonical SMILES for 13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane is CCCCCCCCCCCCCC(CCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCC)(CCCCCCCCCC)C(CCCCCCC)(CCCCCCCC)C(CCCCCC)CCCCCCCCCC.
What is the InChIKey of 13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane?
The InChIKey is DAINSIUJUGUSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H182/c1-10-19-28-37-44-49-51-54-59-65-73-82-88(80-71-63-57-52-46-39-30-21-12-3,81-72-64-58-53-50-45-38-29-20-11-2)90(85-76-67-56-42-33-24-15-6,86-77-68-60-48-41-32-23-14-5)89(83-74-62-35-26-17-8,84-75-66-43-34-25-16-7)87(78-69-36-27-18-9)79-70-61-55-47-40-31-22-13-4/h87H,10-86H2,1-9H3.
What are the key properties of 13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane?
13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane has a molecular weight of 1264.45 g/mol, XLogP of 34.78, 80 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane is sourced from PubChem (CID 141113065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).