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

C34H57NO6 — CID 174145860

IUPAC[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate
SMILESCCCCCCC(CCCCCC)COCC(=O)OCc1cc(C)cc(COC(=O)OCC2CCCN(CC)C2)c1
InChIInChI=1S/C34H57NO6/c1-5-8-10-12-15-29(16-13-11-9-6-2)23-38-27-33(36)39-25-31-19-28(4)20-32(21-31)26-41-34(37)40-24-30-17-14-18-35(7-3)22-30/h19-21,29-30H,5-18,22-27H2,1-4H3
InChIKeyYKCKGTYYGCBAAZ-UHFFFAOYSA-N
MW575.83 g/mol
LogP8.00
Rot. Bonds21

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

[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate (PubChem CID 174145860) has the molecular formula C34H57NO6 and a molecular weight of 575.83 g/mol. Its IUPAC name is [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate.

Molecular Properties

Compound Name[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate
PubChem CID174145860
Molecular FormulaC34H57NO6
Molecular Weight575.83 g/mol
Exact Mass575.42
IUPAC Name[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate
SMILESCCCCCCC(CCCCCC)COCC(=O)OCc1cc(C)cc(COC(=O)OCC2CCCN(CC)C2)c1
InChIInChI=1S/C34H57NO6/c1-5-8-10-12-15-29(16-13-11-9-6-2)23-38-27-33(36)39-25-31-19-28(4)20-32(21-31)26-41-34(37)40-24-30-17-14-18-35(7-3)22-30/h19-21,29-30H,5-18,22-27H2,1-4H3
InChIKeyYKCKGTYYGCBAAZ-UHFFFAOYSA-N
XLogP8.00
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.83
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate
CID 174145850
[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-hexyloctoxy)acetate?
The IUPAC name of [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate (CID 174145860) is [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate.
What is the SMILES notation for [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate?
The canonical SMILES for [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate is CCCCCCC(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-hexyloctoxy)acetate?
The InChIKey is YKCKGTYYGCBAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57NO6/c1-5-8-10-12-15-29(16-13-11-9-6-2)23-38-27-33(36)39-25-31-19-28(4)20-32(21-31)26-41-34(37)40-24-30-17-14-18-35(7-3)22-30/h19-21,29-30H,5-18,22-27H2,1-4H3.
What are the key properties of [3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate?
[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate has a molecular weight of 575.83 g/mol, XLogP of 8.00, 21 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-hexyloctoxy)acetate is sourced from PubChem (CID 174145860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).