9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane

C76H154 — CID 141333598

IUPAC9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane
SMILESCCCCCCCCCCCC(CCCCCCCCC)(CCCCCCCCCC)C(CCCCCCC)(CCCCCCCC)C(CCCCC)(CCCCCC)C(CCCCCCCC)(C(C)CC)C(C)(C)C
InChIInChI=1S/C76H154/c1-14-23-31-38-43-45-48-52-58-65-73(63-56-50-46-40-33-25-16-3,64-57-51-47-44-39-32-24-15-2)74(66-60-49-36-28-19-6,67-61-53-41-34-26-17-4)75(68-55-30-21-8,69-59-37-29-20-7)76(71(10)22-9,72(11,12)13)70-62-54-42-35-27-18-5/h71H,14-70H2,1-13H3
InChIKeySJQDRPWSDHMVOG-UHFFFAOYSA-N
MW1068.07 g/mol
LogP29.03
Rot. Bonds61

About 9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane

9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane (PubChem CID 141333598) has the molecular formula C76H154 and a molecular weight of 1068.07 g/mol. Its IUPAC name is 9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane.

Molecular Properties

Compound Name9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane
PubChem CID141333598
Molecular FormulaC76H154
Molecular Weight1068.07 g/mol
Exact Mass1067.21
IUPAC Name9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane
SMILESCCCCCCCCCCCC(CCCCCCCCC)(CCCCCCCCCC)C(CCCCCCC)(CCCCCCCC)C(CCCCC)(CCCCCC)C(CCCCCCCC)(C(C)CC)C(C)(C)C
InChIInChI=1S/C76H154/c1-14-23-31-38-43-45-48-52-58-65-73(63-56-50-46-40-33-25-16-3,64-57-51-47-44-39-32-24-15-2)74(66-60-49-36-28-19-6,67-61-53-41-34-26-17-4)75(68-55-30-21-8,69-59-37-29-20-7)76(71(10)22-9,72(11,12)13)70-62-54-42-35-27-18-5/h71H,14-70H2,1-13H3
InChIKeySJQDRPWSDHMVOG-UHFFFAOYSA-N
XLogP29.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds61
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.07
LogP ≤ 529.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane with MolForge

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Related Compounds

13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane
CID 90777145
11-decyl-10-heptyl-12,12-dimethyl-11-nonyl-10-octyltetracosane
CID 141086916
9-butyl-8-ethyl-10-heptyl-10-hexyl-7-methyl-11-nonyl-11-octyl-9-pentyl-8-propylhenicosane
CID 141081090
3,3-ditert-butyl-2-methylheptanoic acid
CID 175018347
11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-pentadecakis-decyloctacosan-11-ol
CID 175133845
15-decyl-16-dodecyl-14-heptyl-18-hexadecyl-13-hexyl-15-nonyl-14-octyl-18-pentadecyl-17-tetradecyl-17-tridecyl-16-undecylpentatriacontane
CID 91221048
2,2,3,3,4,4-hexadodecyloctadecanoic acid
CID 90043228
13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane
CID 141113065
3,3-diethyl-2-methylheptadecan-2-amine
CID 139431028
4-butan-2-yl-3-methyl-4-propylnonane
CID 123540962
13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane
CID 141153698
5-butyl-5-methylpentadecane
CID 174700907

Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane?
The IUPAC name of 9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane (CID 141333598) is 9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane.
What is the SMILES notation for 9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane?
The canonical SMILES for 9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane is CCCCCCCCCCCC(CCCCCCCCC)(CCCCCCCCCC)C(CCCCCCC)(CCCCCCCC)C(CCCCC)(CCCCCC)C(CCCCCCCC)(C(C)CC)C(C)(C)C.
What is the InChIKey of 9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane?
The InChIKey is SJQDRPWSDHMVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H154/c1-14-23-31-38-43-45-48-52-58-65-73(63-56-50-46-40-33-25-16-3,64-57-51-47-44-39-32-24-15-2)74(66-60-49-36-28-19-6,67-61-53-41-34-26-17-4)75(68-55-30-21-8,69-59-37-29-20-7)76(71(10)22-9,72(11,12)13)70-62-54-42-35-27-18-5/h71H,14-70H2,1-13H3.
What are the key properties of 9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane?
9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane has a molecular weight of 1068.07 g/mol, XLogP of 29.03, 61 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane is sourced from PubChem (CID 141333598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).