11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal

C21H37NO6 — CID 88941991

IUPAC11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal
SMILESCC(=O)C(N)C1OC1(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C21H37NO6/c1-12(8-7-10-21(6)19(28-21)16(22)14(3)24)17(26)13(2)18(27)20(4,5)15(25)9-11-23/h11-13,15-17,19,25-26H,7-10,22H2,1-6H3
InChIKeyBTKLJPLHBFBWAA-UHFFFAOYSA-N
MW399.53 g/mol
LogP1.41
Rot. Bonds13

About 11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal

11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal (PubChem CID 88941991) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is 11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal.

Molecular Properties

Compound Name11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal
PubChem CID88941991
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Name11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal
SMILESCC(=O)C(N)C1OC1(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C21H37NO6/c1-12(8-7-10-21(6)19(28-21)16(22)14(3)24)17(26)13(2)18(27)20(4,5)15(25)9-11-23/h11-13,15-17,19,25-26H,7-10,22H2,1-6H3
InChIKeyBTKLJPLHBFBWAA-UHFFFAOYSA-N
XLogP1.41
TPSA130.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal?
The IUPAC name of 11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal (CID 88941991) is 11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal.
What is the SMILES notation for 11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal?
The canonical SMILES for 11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal is CC(=O)C(N)C1OC1(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC=O.
What is the InChIKey of 11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal?
The InChIKey is BTKLJPLHBFBWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO6/c1-12(8-7-10-21(6)19(28-21)16(22)14(3)24)17(26)13(2)18(27)20(4,5)15(25)9-11-23/h11-13,15-17,19,25-26H,7-10,22H2,1-6H3.
What are the key properties of 11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal?
11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal has a molecular weight of 399.53 g/mol, XLogP of 1.41, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal is sourced from PubChem (CID 88941991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).