ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane

C38H81NO4 — CID 169203884

IUPACethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane
SMILESCC.CC.CC1CCCN1.CCC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC=O
InChIInChI=1S/C26H50O4.C5H11N.C3H8.2C2H6/c1-3-5-7-9-12-16-20-25(21-17-13-10-8-6-4-2)30-26(28)22-18-14-11-15-19-23-29-24-27;1-5-3-2-4-6-5;1-3-2;2*1-2/h24-25H,3-23H2,1-2H3;5-6H,2-4H2,1H3;3H2,1-2H3;2*1-2H3
InChIKeyFCIUBWUBRNGPOH-UHFFFAOYSA-N
MW616.07 g/mol
LogP12.14
Rot. Bonds24

About ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane

ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane (PubChem CID 169203884) has the molecular formula C38H81NO4 and a molecular weight of 616.07 g/mol. Its IUPAC name is ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane.

Molecular Properties

Compound Nameethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane
PubChem CID169203884
Molecular FormulaC38H81NO4
Molecular Weight616.07 g/mol
Exact Mass615.62
IUPAC Nameethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane
SMILESCC.CC.CC1CCCN1.CCC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC=O
InChIInChI=1S/C26H50O4.C5H11N.C3H8.2C2H6/c1-3-5-7-9-12-16-20-25(21-17-13-10-8-6-4-2)30-26(28)22-18-14-11-15-19-23-29-24-27;1-5-3-2-4-6-5;1-3-2;2*1-2/h24-25H,3-23H2,1-2H3;5-6H,2-4H2,1H3;3H2,1-2H3;2*1-2H3
InChIKeyFCIUBWUBRNGPOH-UHFFFAOYSA-N
XLogP12.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.07
LogP ≤ 512.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
CID 176905476
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
nonadecan-10-yl 4-(diethylamino)butanoate;bis(3-pentyloctyl formate)
CID 144641560
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529

Frequently Asked Questions

What is the IUPAC name of ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane?
The IUPAC name of ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane (CID 169203884) is ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane.
What is the SMILES notation for ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane?
The canonical SMILES for ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane is CC.CC.CC1CCCN1.CCC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC=O.
What is the InChIKey of ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane?
The InChIKey is FCIUBWUBRNGPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4.C5H11N.C3H8.2C2H6/c1-3-5-7-9-12-16-20-25(21-17-13-10-8-6-4-2)30-26(28)22-18-14-11-15-19-23-29-24-27;1-5-3-2-4-6-5;1-3-2;2*1-2/h24-25H,3-23H2,1-2H3;5-6H,2-4H2,1H3;3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane?
ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane has a molecular weight of 616.07 g/mol, XLogP of 12.14, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;heptadecan-9-yl 8-formyloxyoctanoate;2-methylpyrrolidine;propane is sourced from PubChem (CID 169203884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).