pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate

C19H37NO2 — CID 175936253

IUPACpentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate
SMILESCCCCCC(C(=O)OC(CC)CC)C(C)/C(C)=N/CCC
InChIInChI=1S/C19H37NO2/c1-7-11-12-13-18(15(5)16(6)20-14-8-2)19(21)22-17(9-3)10-4/h15,17-18H,7-14H2,1-6H3/b20-16+
InChIKeyCWHWZTAGOWKBTA-CAPFRKAQSA-N
MW311.51 g/mol
LogP5.42
Rot. Bonds12

About pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate

pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate (PubChem CID 175936253) has the molecular formula C19H37NO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate.

Molecular Properties

Compound Namepentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate
PubChem CID175936253
Molecular FormulaC19H37NO2
Molecular Weight311.51 g/mol
Exact Mass311.28
IUPAC Namepentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate
SMILESCCCCCC(C(=O)OC(CC)CC)C(C)/C(C)=N/CCC
InChIInChI=1S/C19H37NO2/c1-7-11-12-13-18(15(5)16(6)20-14-8-2)19(21)22-17(9-3)10-4/h15,17-18H,7-14H2,1-6H3/b20-16+
InChIKeyCWHWZTAGOWKBTA-CAPFRKAQSA-N
XLogP5.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 8-(4-octyl-3-propyl-4,5-dihydroisoxazol-5-yl)octanoate
CID 76317167
(4r,13r)-7,10-Diisopropyl-4,13-dimethyl-1-oxa-8,9-diazacyclopentadeca-7,9-dien-2-one
CID 129743451
Ethyl 4-[8-[(1-ethoxy-2-methyl-1-oxododecan-4-ylidene)amino]octylimino]-2-methyldodecanoate
CID 53694846
Tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate
CID 123150143
Butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate
CID 123821693
Ethyl 5-ethyliminooctadecanoate
CID 139895358
Ethyl 1-azacyclononadecene-4-carboxylate
CID 141162494
Ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate
CID 146535009
2-Methyliminopropyl 2-methylnonanoate
CID 155120794
3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate
CID 175218837
(3-Methyl-4-octyliminopentan-2-yl) pentanoate
CID 175448965
ethyl 2-(3,4-dihydro-2H-pyrrol-5-yl)-2-octyldecanoate
CID 21781894

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate?
The IUPAC name of pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate (CID 175936253) is pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate.
What is the SMILES notation for pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate?
The canonical SMILES for pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate is CCCCCC(C(=O)OC(CC)CC)C(C)/C(C)=N/CCC.
What is the InChIKey of pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate?
The InChIKey is CWHWZTAGOWKBTA-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H37NO2/c1-7-11-12-13-18(15(5)16(6)20-14-8-2)19(21)22-17(9-3)10-4/h15,17-18H,7-14H2,1-6H3/b20-16+.
What are the key properties of pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate?
pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate has a molecular weight of 311.51 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate is sourced from PubChem (CID 175936253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).