2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid

C35H62N2O4 — CID 70424655

IUPAC2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid
SMILESC=CCCCCCCCCC(C(=O)O)C(C(=O)O)=C(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C35H62N2O4/c1-12-13-14-15-16-17-18-19-20-27(30(38)39)29(31(40)41)28(25-21-32(2,3)36(10)33(4,5)22-25)26-23-34(6,7)37(11)35(8,9)24-26/h12,25-27H,1,13-24H2,2-11H3,(H,38,39)(H,40,41)
InChIKeyPQYXECPGYNVCHK-UHFFFAOYSA-N
MW574.89 g/mol
LogP8.17
Rot. Bonds14

About 2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid

2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid (PubChem CID 70424655) has the molecular formula C35H62N2O4 and a molecular weight of 574.89 g/mol. Its IUPAC name is 2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid.

Molecular Properties

Compound Name2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid
PubChem CID70424655
Molecular FormulaC35H62N2O4
Molecular Weight574.89 g/mol
Exact Mass574.47
IUPAC Name2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid
SMILESC=CCCCCCCCCC(C(=O)O)C(C(=O)O)=C(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C35H62N2O4/c1-12-13-14-15-16-17-18-19-20-27(30(38)39)29(31(40)41)28(25-21-32(2,3)36(10)33(4,5)22-25)26-23-34(6,7)37(11)35(8,9)24-26/h12,25-27H,1,13-24H2,2-11H3,(H,38,39)(H,40,41)
InChIKeyPQYXECPGYNVCHK-UHFFFAOYSA-N
XLogP8.17
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methylnon-8-enoic acid
CID 129385535
2-acetylhept-6-enoic acid
CID 14867645
2-(piperidine-1-carbonyloxy)non-8-enoic acid
CID 67992263
2-pentyldec-9-enoic acid
CID 175975601
2-hex-5-enyloct-7-enoic acid;2-pent-4-enylhept-6-enoic acid
CID 87921197
3-hydroxydec-9-enoic acid
CID 19010677
2-prop-2-enyldodec-11-enoic acid
CID 88827199
2-prop-2-enyldec-9-enoic acid
CID 90413259
2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]propanedioic acid
CID 172761591
non-8-en-2-ylcarbamic acid
CID 175945835
nonacosa-1,28-dien-15-yl acetate
CID 101064980
4-hydroxydodec-11-enoic acid
CID 139805445

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid?
The IUPAC name of 2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid (CID 70424655) is 2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid.
What is the SMILES notation for 2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid?
The canonical SMILES for 2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid is C=CCCCCCCCCC(C(=O)O)C(C(=O)O)=C(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid?
The InChIKey is PQYXECPGYNVCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62N2O4/c1-12-13-14-15-16-17-18-19-20-27(30(38)39)29(31(40)41)28(25-21-32(2,3)36(10)33(4,5)22-25)26-23-34(6,7)37(11)35(8,9)24-26/h12,25-27H,1,13-24H2,2-11H3,(H,38,39)(H,40,41).
What are the key properties of 2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid?
2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid has a molecular weight of 574.89 g/mol, XLogP of 8.17, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]-3-dec-9-enylbutanedioic acid is sourced from PubChem (CID 70424655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).