[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate

C36H61NO6 — CID 174145850

IUPAC[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate
SMILESCCCCCCCCC(CCCCCC)COCC(=O)OCc1cc(C)cc(COC(=O)OCC2CCCN(CC)C2)c1
InChIInChI=1S/C36H61NO6/c1-5-8-10-12-13-15-18-31(17-14-11-9-6-2)25-40-29-35(38)41-27-33-21-30(4)22-34(23-33)28-43-36(39)42-26-32-19-16-20-37(7-3)24-32/h21-23,31-32H,5-20,24-29H2,1-4H3
InChIKeyISVLEMGNHGFHDY-UHFFFAOYSA-N
MW603.89 g/mol
LogP8.78
Rot. Bonds23

About [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate

[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate (PubChem CID 174145850) has the molecular formula C36H61NO6 and a molecular weight of 603.89 g/mol. Its IUPAC name is [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate.

Molecular Properties

Compound Name[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate
PubChem CID174145850
Molecular FormulaC36H61NO6
Molecular Weight603.89 g/mol
Exact Mass603.45
IUPAC Name[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate
SMILESCCCCCCCCC(CCCCCC)COCC(=O)OCc1cc(C)cc(COC(=O)OCC2CCCN(CC)C2)c1
InChIInChI=1S/C36H61NO6/c1-5-8-10-12-13-15-18-31(17-14-11-9-6-2)25-40-29-35(38)41-27-33-21-30(4)22-34(23-33)28-43-36(39)42-26-32-19-16-20-37(7-3)24-32/h21-23,31-32H,5-20,24-29H2,1-4H3
InChIKeyISVLEMGNHGFHDY-UHFFFAOYSA-N
XLogP8.78
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.89
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate with MolForge

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Related Compounds

[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate
CID 174145860
[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate
CID 164591339
[3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate
CID 164591364
[2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate
CID 164591259
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate
CID 164591182
1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate
CID 164591281
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-butylnonyl) heptanedioate
CID 167540655
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] octanedioate
CID 164591170
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-butylnonyl) heptanedioate;6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) hexanedioate;6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) hexanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6-O-undecan-3-yl hexanedioate
CID 167583684
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane
CID 164591221
[8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate
CID 167703624
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-oct-3-enyl] hexanedioate
CID 164591251

Frequently Asked Questions

What is the IUPAC name of [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate?
The IUPAC name of [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate (CID 174145850) is [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate.
What is the SMILES notation for [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate?
The canonical SMILES for [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate is CCCCCCCCC(CCCCCC)COCC(=O)OCc1cc(C)cc(COC(=O)OCC2CCCN(CC)C2)c1.
What is the InChIKey of [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate?
The InChIKey is ISVLEMGNHGFHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61NO6/c1-5-8-10-12-13-15-18-31(17-14-11-9-6-2)25-40-29-35(38)41-27-33-21-30(4)22-34(23-33)28-43-36(39)42-26-32-19-16-20-37(7-3)24-32/h21-23,31-32H,5-20,24-29H2,1-4H3.
What are the key properties of [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate?
[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate has a molecular weight of 603.89 g/mol, XLogP of 8.78, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate is sourced from PubChem (CID 174145850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).