1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane

C47H96 — CID 91501691

IUPAC1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane
SMILESC=CCCCCCCCCCC.CCCCCCCCCCC1CC1CCCCCC.CCCCCCCCCCCCCCCC
InChIInChI=1S/C19H38.C16H34.C12H24/c1-3-5-7-9-10-11-12-14-16-19-17-18(19)15-13-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3;3-16H2,1-2H3;3H,1,4-12H2,2H3
InChIKeySUBFDHMQDSJHCF-UHFFFAOYSA-N
MW661.29 g/mol
LogP18.31
Rot. Bonds36

About 1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane

1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane (PubChem CID 91501691) has the molecular formula C47H96 and a molecular weight of 661.29 g/mol. Its IUPAC name is 1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane.

Molecular Properties

Compound Name1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane
PubChem CID91501691
Molecular FormulaC47H96
Molecular Weight661.29 g/mol
Exact Mass660.75
IUPAC Name1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane
SMILESC=CCCCCCCCCCC.CCCCCCCCCCC1CC1CCCCCC.CCCCCCCCCCCCCCCC
InChIInChI=1S/C19H38.C16H34.C12H24/c1-3-5-7-9-10-11-12-14-16-19-17-18(19)15-13-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3;3-16H2,1-2H3;3H,1,4-12H2,2H3
InChIKeySUBFDHMQDSJHCF-UHFFFAOYSA-N
XLogP18.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.29
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 173458281
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CID 58049498
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadec-1-ene;tetradec-1-ene
CID 158470925
13-[(1S,2R)-2-icosylcyclopropyl]tridecanal
CID 11295341
octadecane;octadec-1-ene
CID 162018238
1-hept-6-enyl-2-methylcyclopropane
CID 173435443
trans-(1S,2R)-1-deuterio-2-non-8-enyl-1-(8,8,8-trideuteriooctyl)cyclopropane
CID 138967812

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane?
The IUPAC name of 1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane (CID 91501691) is 1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane.
What is the SMILES notation for 1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane?
The canonical SMILES for 1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane is C=CCCCCCCCCCC.CCCCCCCCCCC1CC1CCCCCC.CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane?
The InChIKey is SUBFDHMQDSJHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38.C16H34.C12H24/c1-3-5-7-9-10-11-12-14-16-19-17-18(19)15-13-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3;3-16H2,1-2H3;3H,1,4-12H2,2H3.
What are the key properties of 1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane?
1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane has a molecular weight of 661.29 g/mol, XLogP of 18.31, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane is sourced from PubChem (CID 91501691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).