heptahectane

C107H216 — CID 123338944

IUPACheptahectane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C107H216/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-107H2,1-2H3
InChIKeyGGPTVKCAHGOKQM-UHFFFAOYSA-N
MW1502.90 g/mol
LogP41.99
Rot. Bonds104

About heptahectane

heptahectane (PubChem CID 123338944) has the molecular formula C107H216 and a molecular weight of 1502.90 g/mol. Its IUPAC name is heptahectane.

Molecular Properties

Compound Nameheptahectane
PubChem CID123338944
Molecular FormulaC107H216
Molecular Weight1502.90 g/mol
Exact Mass1501.69
IUPAC Nameheptahectane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C107H216/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-107H2,1-2H3
InChIKeyGGPTVKCAHGOKQM-UHFFFAOYSA-N
XLogP41.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds104
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001502.90
LogP ≤ 541.99
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

dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
dopentacontahectane
CID 23391374
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250

Frequently Asked Questions

What is the IUPAC name of heptahectane?
The IUPAC name of heptahectane (CID 123338944) is heptahectane.
What is the SMILES notation for heptahectane?
The canonical SMILES for heptahectane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptahectane?
The InChIKey is GGPTVKCAHGOKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H216/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-107H2,1-2H3.
What are the key properties of heptahectane?
heptahectane has a molecular weight of 1502.90 g/mol, XLogP of 41.99, 104 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptahectane is sourced from PubChem (CID 123338944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).