1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate

C52H103NO6 — CID 144641440

IUPAC1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate
SMILESCCCCCC(CCCCC)CCOC=O.CCCCCCCCCC(C=O)CCCCCCCCC(=O)OCC(CCC(C)C)C(C)C.COCCCN1CCCC1
InChIInChI=1S/C30H58O3.C14H28O2.C8H17NO/c1-6-7-8-9-10-13-16-19-28(24-31)20-17-14-11-12-15-18-21-30(32)33-25-29(27(4)5)23-22-26(2)3;1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15;1-10-8-4-7-9-5-2-3-6-9/h24,26-29H,6-23,25H2,1-5H3;13-14H,3-12H2,1-2H3;2-8H2,1H3
InChIKeyVFALSUMRYZWXEV-UHFFFAOYSA-N
MW838.40 g/mol
LogP14.76
Rot. Bonds40

About 1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate

1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate (PubChem CID 144641440) has the molecular formula C52H103NO6 and a molecular weight of 838.40 g/mol. Its IUPAC name is 1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate.

Molecular Properties

Compound Name1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate
PubChem CID144641440
Molecular FormulaC52H103NO6
Molecular Weight838.40 g/mol
Exact Mass837.78
IUPAC Name1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate
SMILESCCCCCC(CCCCC)CCOC=O.CCCCCCCCCC(C=O)CCCCCCCCC(=O)OCC(CCC(C)C)C(C)C.COCCCN1CCCC1
InChIInChI=1S/C30H58O3.C14H28O2.C8H17NO/c1-6-7-8-9-10-13-16-19-28(24-31)20-17-14-11-12-15-18-21-30(32)33-25-29(27(4)5)23-22-26(2)3;1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15;1-10-8-4-7-9-5-2-3-6-9/h24,26-29H,6-23,25H2,1-5H3;13-14H,3-12H2,1-2H3;2-8H2,1H3
InChIKeyVFALSUMRYZWXEV-UHFFFAOYSA-N
XLogP14.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.40
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate
CID 166018276
(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
CID 166035409
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal
CID 144641521
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate
CID 164735931
1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate
CID 139372260
6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate
CID 144641511
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate
CID 164735926
formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate
CID 144641478
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
CID 162764275
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate
CID 168892020

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate?
The IUPAC name of 1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate (CID 144641440) is 1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate.
What is the SMILES notation for 1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate?
The canonical SMILES for 1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate is CCCCCC(CCCCC)CCOC=O.CCCCCCCCCC(C=O)CCCCCCCCC(=O)OCC(CCC(C)C)C(C)C.COCCCN1CCCC1.
What is the InChIKey of 1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate?
The InChIKey is VFALSUMRYZWXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O3.C14H28O2.C8H17NO/c1-6-7-8-9-10-13-16-19-28(24-31)20-17-14-11-12-15-18-21-30(32)33-25-29(27(4)5)23-22-26(2)3;1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15;1-10-8-4-7-9-5-2-3-6-9/h24,26-29H,6-23,25H2,1-5H3;13-14H,3-12H2,1-2H3;2-8H2,1H3.
What are the key properties of 1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate?
1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate has a molecular weight of 838.40 g/mol, XLogP of 14.76, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate is sourced from PubChem (CID 144641440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).