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

C84H170 — CID 90777145

IUPAC13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCC)(CCCCCCCCCC)C(CCCCCCC)(CCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C84H170/c1-9-17-25-33-40-45-47-51-56-63-71-79-83(77-69-61-54-49-43-36-28-20-12-4,78-70-62-55-50-46-41-34-26-18-10-2)84(80-72-64-52-38-30-22-14-6,81-73-65-57-44-37-29-21-13-5)82(74-66-58-32-24-16-8,75-67-59-39-31-23-15-7)76-68-60-53-48-42-35-27-19-11-3/h9-81H2,1-8H3
InChIKeyPOEJWILKEOJWGM-UHFFFAOYSA-N
MW1180.28 g/mol
LogP32.58
Rot. Bonds75

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

13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane (PubChem CID 90777145) has the molecular formula C84H170 and a molecular weight of 1180.28 g/mol. Its IUPAC name is 13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane.

Molecular Properties

Compound Name13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane
PubChem CID90777145
Molecular FormulaC84H170
Molecular Weight1180.28 g/mol
Exact Mass1179.33
IUPAC Name13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCC)(CCCCCCCCCC)C(CCCCCCC)(CCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C84H170/c1-9-17-25-33-40-45-47-51-56-63-71-79-83(77-69-61-54-49-43-36-28-20-12-4,78-70-62-55-50-46-41-34-26-18-10-2)84(80-72-64-52-38-30-22-14-6,81-73-65-57-44-37-29-21-13-5)82(74-66-58-32-24-16-8,75-67-59-39-31-23-15-7)76-68-60-53-48-42-35-27-19-11-3/h9-81H2,1-8H3
InChIKeyPOEJWILKEOJWGM-UHFFFAOYSA-N
XLogP32.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds75
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.28
LogP ≤ 532.58
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-13-nonyl-12-octyl-14-undecylheptacosane with MolForge

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Related Compounds

11-decyl-10-heptyl-12,12-dimethyl-11-nonyl-10-octyltetracosane
CID 141086916
11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-pentadecakis-decyloctacosan-11-ol
CID 175133845
13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane
CID 141113065
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
ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate
CID 18373114
10,10-dibutylicosane
CID 151498539
6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide
CID 173212033
3,3-diethyl-2-methylheptadecan-2-amine
CID 139431028
5-butyl-5-methylpentadecane
CID 174700907
5,5,6,6-tetramethyltridecane
CID 173349107
8-hexyl-8-pentylhexadecane
CID 521602

Frequently Asked Questions

What is the IUPAC name of 13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane?
The IUPAC name of 13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane (CID 90777145) is 13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane.
What is the SMILES notation for 13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane?
The canonical SMILES for 13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane is CCCCCCCCCCCCCC(CCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCC)(CCCCCCCCCC)C(CCCCCCC)(CCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane?
The InChIKey is POEJWILKEOJWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H170/c1-9-17-25-33-40-45-47-51-56-63-71-79-83(77-69-61-54-49-43-36-28-20-12-4,78-70-62-55-50-46-41-34-26-18-10-2)84(80-72-64-52-38-30-22-14-6,81-73-65-57-44-37-29-21-13-5)82(74-66-58-32-24-16-8,75-67-59-39-31-23-15-7)76-68-60-53-48-42-35-27-19-11-3/h9-81H2,1-8H3.
What are the key properties of 13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane?
13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane has a molecular weight of 1180.28 g/mol, XLogP of 32.58, 75 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-13-nonyl-12-octyl-14-undecylheptacosane is sourced from PubChem (CID 90777145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).