[3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate

C41H75NO6 — CID 166495551

IUPAC[3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCCC(CCOC(=O)CC1CCC(OC(=O)C2CCN(C)CC2)C1)OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C41H75NO6/c1-5-8-11-14-16-19-22-35(21-18-13-10-7-3)40(44)47-37(23-20-17-15-12-9-6-2)28-31-46-39(43)33-34-24-25-38(32-34)48-41(45)36-26-29-42(4)30-27-36/h34-38H,5-33H2,1-4H3
InChIKeyOVRTZJGGRRFRJF-UHFFFAOYSA-N
MW678.05 g/mol
LogP10.36
Rot. Bonds28

About [3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate

[3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate (PubChem CID 166495551) has the molecular formula C41H75NO6 and a molecular weight of 678.05 g/mol. Its IUPAC name is [3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
PubChem CID166495551
Molecular FormulaC41H75NO6
Molecular Weight678.05 g/mol
Exact Mass677.56
IUPAC Name[3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCCC(CCOC(=O)CC1CCC(OC(=O)C2CCN(C)CC2)C1)OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C41H75NO6/c1-5-8-11-14-16-19-22-35(21-18-13-10-7-3)40(44)47-37(23-20-17-15-12-9-6-2)28-31-46-39(43)33-34-24-25-38(32-34)48-41(45)36-26-29-42(4)30-27-36/h34-38H,5-33H2,1-4H3
InChIKeyOVRTZJGGRRFRJF-UHFFFAOYSA-N
XLogP10.36
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.05
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495472
[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495500
9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate
CID 177260362
nonan-2-yl 1-methylpiperidine-4-carboxylate
CID 174941700
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
CID 58069677
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
CID 171604196
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate
CID 166495480
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?
The IUPAC name of [3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate (CID 166495551) is [3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for [3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?
The canonical SMILES for [3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate is CCCCCCCCC(CCOC(=O)CC1CCC(OC(=O)C2CCN(C)CC2)C1)OC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?
The InChIKey is OVRTZJGGRRFRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H75NO6/c1-5-8-11-14-16-19-22-35(21-18-13-10-7-3)40(44)47-37(23-20-17-15-12-9-6-2)28-31-46-39(43)33-34-24-25-38(32-34)48-41(45)36-26-29-42(4)30-27-36/h34-38H,5-33H2,1-4H3.
What are the key properties of [3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?
[3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate has a molecular weight of 678.05 g/mol, XLogP of 10.36, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 166495551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).