13-[(1S,2R)-2-icosylcyclopropyl]tridecanal

C36H70O — CID 11295341

IUPAC13-[(1S,2R)-2-icosylcyclopropyl]tridecanal
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCC=O
InChIInChI=1S/C36H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28-31-35-34-36(35)32-29-26-23-20-17-15-18-21-24-27-30-33-37/h33,35-36H,2-32,34H2,1H3/t35-,36+/m1/s1
InChIKeyXEZBUKXOBWZZKO-XDSPJLLDSA-N
MW518.96 g/mol
LogP12.93
Rot. Bonds32

About 13-[(1S,2R)-2-icosylcyclopropyl]tridecanal

13-[(1S,2R)-2-icosylcyclopropyl]tridecanal (PubChem CID 11295341) has the molecular formula C36H70O and a molecular weight of 518.96 g/mol. Its IUPAC name is 13-[(1S,2R)-2-icosylcyclopropyl]tridecanal.

Molecular Properties

Compound Name13-[(1S,2R)-2-icosylcyclopropyl]tridecanal
PubChem CID11295341
Molecular FormulaC36H70O
Molecular Weight518.96 g/mol
Exact Mass518.54
IUPAC Name13-[(1S,2R)-2-icosylcyclopropyl]tridecanal
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCC=O
InChIInChI=1S/C36H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28-31-35-34-36(35)32-29-26-23-20-17-15-18-21-24-27-30-33-37/h33,35-36H,2-32,34H2,1H3/t35-,36+/m1/s1
InChIKeyXEZBUKXOBWZZKO-XDSPJLLDSA-N
XLogP12.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
4-hydroxy-5-(2-undecylcyclopropyl)pentanal
CID 173330405
1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane
CID 91501691
decanal;decane
CID 157361056
1-propyl-2-undecylcyclopropane
CID 123636027
tetrakis(rhodium);tridecanal
CID 173078093
1-butyl-2-[8-(2-butylcyclopropyl)octyl]cyclopropane
CID 23590146
azane;octadecanal
CID 87079794
decanal;dihydrochloride
CID 87616227
trans-(1S,2S)-1-butyl-2-pentylcyclopropane
CID 91692463
undecanal;hydrate
CID 154984235

Frequently Asked Questions

What is the IUPAC name of 13-[(1S,2R)-2-icosylcyclopropyl]tridecanal?
The IUPAC name of 13-[(1S,2R)-2-icosylcyclopropyl]tridecanal (CID 11295341) is 13-[(1S,2R)-2-icosylcyclopropyl]tridecanal.
What is the SMILES notation for 13-[(1S,2R)-2-icosylcyclopropyl]tridecanal?
The canonical SMILES for 13-[(1S,2R)-2-icosylcyclopropyl]tridecanal is CCCCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCC=O.
What is the InChIKey of 13-[(1S,2R)-2-icosylcyclopropyl]tridecanal?
The InChIKey is XEZBUKXOBWZZKO-XDSPJLLDSA-N. The full InChI is InChI=1S/C36H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28-31-35-34-36(35)32-29-26-23-20-17-15-18-21-24-27-30-33-37/h33,35-36H,2-32,34H2,1H3/t35-,36+/m1/s1.
What are the key properties of 13-[(1S,2R)-2-icosylcyclopropyl]tridecanal?
13-[(1S,2R)-2-icosylcyclopropyl]tridecanal has a molecular weight of 518.96 g/mol, XLogP of 12.93, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(1S,2R)-2-icosylcyclopropyl]tridecanal is sourced from PubChem (CID 11295341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).