pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate

C23H37NO2 — CID 91700108

IUPACpyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
SMILESCCCCCCC1CC1CCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C23H37NO2/c1-2-3-4-8-13-21-17-22(21)14-9-6-5-7-10-15-23(25)26-19-20-12-11-16-24-18-20/h11-12,16,18,21-22H,2-10,13-15,17,19H2,1H3
InChIKeyVUTUUNLOQVUEMD-UHFFFAOYSA-N
MW359.55 g/mol
LogP6.46
Rot. Bonds15

About pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate

pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate (PubChem CID 91700108) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
PubChem CID91700108
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Namepyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
SMILESCCCCCCC1CC1CCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C23H37NO2/c1-2-3-4-8-13-21-17-22(21)14-9-6-5-7-10-15-23(25)26-19-20-12-11-16-24-18-20/h11-12,16,18,21-22H,2-10,13-15,17,19H2,1H3
InChIKeyVUTUUNLOQVUEMD-UHFFFAOYSA-N
XLogP6.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl octadeca-10,11-dienoate
CID 91700268
pyridin-3-ylmethyl octadeca-6,7-dienoate
CID 91700360
pyridin-3-ylmethyl 18-fluorooctadecanoate
CID 91704219
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
pyridin-3-ylmethyl dec-9-enoate
CID 91700049

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate?
The IUPAC name of pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate (CID 91700108) is pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate.
What is the SMILES notation for pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate?
The canonical SMILES for pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate is CCCCCCC1CC1CCCCCCCC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate?
The InChIKey is VUTUUNLOQVUEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO2/c1-2-3-4-8-13-21-17-22(21)14-9-6-5-7-10-15-23(25)26-19-20-12-11-16-24-18-20/h11-12,16,18,21-22H,2-10,13-15,17,19H2,1H3.
What are the key properties of pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate?
pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate has a molecular weight of 359.55 g/mol, XLogP of 6.46, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate is sourced from PubChem (CID 91700108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).