bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane

C39H78N2O6 — CID 159199816

IUPACbis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane
SMILESC.C.CCCCCCCCON1C(C)(C)CC(OC(=O)CC(=O)OC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C37H70N2O6.2CH4/c1-11-13-15-17-19-21-23-42-38-34(3,4)26-30(27-35(38,5)6)44-32(40)25-33(41)45-31-28-36(7,8)39(37(9,10)29-31)43-24-22-20-18-16-14-12-2;;/h30-31H,11-29H2,1-10H3;2*1H4
InChIKeyKPDKJUODINBRKP-UHFFFAOYSA-N
MW671.06 g/mol
LogP10.36
Rot. Bonds20

About bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane

bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane (PubChem CID 159199816) has the molecular formula C39H78N2O6 and a molecular weight of 671.06 g/mol. Its IUPAC name is bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane.

Molecular Properties

Compound Namebis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane
PubChem CID159199816
Molecular FormulaC39H78N2O6
Molecular Weight671.06 g/mol
Exact Mass670.59
IUPAC Namebis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane
SMILESC.C.CCCCCCCCON1C(C)(C)CC(OC(=O)CC(=O)OC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C37H70N2O6.2CH4/c1-11-13-15-17-19-21-23-42-38-34(3,4)26-30(27-35(38,5)6)44-32(40)25-33(41)45-31-28-36(7,8)39(37(9,10)29-31)43-24-22-20-18-16-14-12-2;;/h30-31H,11-29H2,1-10H3;2*1H4
InChIKeyKPDKJUODINBRKP-UHFFFAOYSA-N
XLogP10.36
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.06
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-O-(1-decoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-ethoxy-2,2,6,6-tetramethylpiperidin-4-yl) butanedioate
CID 156550746
4-oxo-4-(2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl)oxybutanoic acid
CID 155213134
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate
CID 151973385
2,2,6,6-tetramethyl-1-octoxypiperidin-4-ol
CID 11346683
2,2,6,6-tetramethyl-1-undecoxypiperidin-4-ol
CID 23159798
bis[1-(12-hydroxydodecoxy)-2,2,6,6-tetramethylpiperidin-4-yl] decanedioate;tributylstannane
CID 159751289
ethane;1-hexoxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 143602726
bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) propanedioate
CID 20576509
(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate
CID 67544387
10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate
CID 22969584
(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 9-(6,6,8,8-tetramethyl-7-octoxy-1,2-dioxa-7-azaspiro[3.5]nonan-3-yl)nonanoate
CID 59518528

Frequently Asked Questions

What is the IUPAC name of bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane?
The IUPAC name of bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane (CID 159199816) is bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane.
What is the SMILES notation for bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane?
The canonical SMILES for bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane is C.C.CCCCCCCCON1C(C)(C)CC(OC(=O)CC(=O)OC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)CC1(C)C.
What is the InChIKey of bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane?
The InChIKey is KPDKJUODINBRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N2O6.2CH4/c1-11-13-15-17-19-21-23-42-38-34(3,4)26-30(27-35(38,5)6)44-32(40)25-33(41)45-31-28-36(7,8)39(37(9,10)29-31)43-24-22-20-18-16-14-12-2;;/h30-31H,11-29H2,1-10H3;2*1H4.
What are the key properties of bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane?
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane has a molecular weight of 671.06 g/mol, XLogP of 10.36, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane is sourced from PubChem (CID 159199816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).