11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid

C24H43NO6 — CID 18343627

IUPAC11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
SMILESC/C=C(\C)C(N)CC1OC1(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O
InChIInChI=1S/C24H43NO6/c1-8-14(2)17(25)12-19-24(7,31-19)11-9-10-15(3)21(29)16(4)22(30)23(5,6)18(26)13-20(27)28/h8,15-19,21,26,29H,9-13,25H2,1-7H3,(H,27,28)/b14-8+
InChIKeyMFLYYOIEXHGONX-RIYZIHGNSA-N
MW441.61 g/mol
LogP3.06
Rot. Bonds14

About 11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid

11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid (PubChem CID 18343627) has the molecular formula C24H43NO6 and a molecular weight of 441.61 g/mol. Its IUPAC name is 11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid.

Molecular Properties

Compound Name11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
PubChem CID18343627
Molecular FormulaC24H43NO6
Molecular Weight441.61 g/mol
Exact Mass441.31
IUPAC Name11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
SMILESC/C=C(\C)C(N)CC1OC1(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O
InChIInChI=1S/C24H43NO6/c1-8-14(2)17(25)12-19-24(7,31-19)11-9-10-15(3)21(29)16(4)22(30)23(5,6)18(26)13-20(27)28/h8,15-19,21,26,29H,9-13,25H2,1-7H3,(H,27,28)/b14-8+
InChIKeyMFLYYOIEXHGONX-RIYZIHGNSA-N
XLogP3.06
TPSA133.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
CID 18343628
3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 18343642
(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 58542633
11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid;(Z)-pent-2-ene
CID 90793484

Frequently Asked Questions

What is the IUPAC name of 11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
The IUPAC name of 11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid (CID 18343627) is 11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid.
What is the SMILES notation for 11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
The canonical SMILES for 11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid is C/C=C(\C)C(N)CC1OC1(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O.
What is the InChIKey of 11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
The InChIKey is MFLYYOIEXHGONX-RIYZIHGNSA-N. The full InChI is InChI=1S/C24H43NO6/c1-8-14(2)17(25)12-19-24(7,31-19)11-9-10-15(3)21(29)16(4)22(30)23(5,6)18(26)13-20(27)28/h8,15-19,21,26,29H,9-13,25H2,1-7H3,(H,27,28)/b14-8+.
What are the key properties of 11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?
11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid has a molecular weight of 441.61 g/mol, XLogP of 3.06, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid is sourced from PubChem (CID 18343627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).