(5R)-3-acetamido-5-methyloct-2-enoic acid

C11H19NO3 — CID 87633870

IUPAC(5R)-3-acetamido-5-methyloct-2-enoic acid
SMILESCCC[C@@H](C)CC(=CC(=O)O)NC(C)=O
InChIInChI=1S/C11H19NO3/c1-4-5-8(2)6-10(7-11(14)15)12-9(3)13/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKeyCDBGXHFLKYFCRG-MRVPVSSYSA-N
MW213.28 g/mol
LogP1.92
Rot. Bonds6

About (5R)-3-acetamido-5-methyloct-2-enoic acid

(5R)-3-acetamido-5-methyloct-2-enoic acid (PubChem CID 87633870) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (5R)-3-acetamido-5-methyloct-2-enoic acid.

Molecular Properties

Compound Name(5R)-3-acetamido-5-methyloct-2-enoic acid
PubChem CID87633870
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(5R)-3-acetamido-5-methyloct-2-enoic acid
SMILESCCC[C@@H](C)CC(=CC(=O)O)NC(C)=O
InChIInChI=1S/C11H19NO3/c1-4-5-8(2)6-10(7-11(14)15)12-9(3)13/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKeyCDBGXHFLKYFCRG-MRVPVSSYSA-N
XLogP1.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-N,N,3-trimethylhexanamide
CID 170848594
3-methylhexanoate
CID 22322574
ethyl (Z,5R)-3-amino-5-methyloct-2-enoate
CID 56839612
5-methyl-2-(methylamino)octan-3-one
CID 116564979
(E)-3,5-dimethyloct-2-enal
CID 87292171
3-methyl-N-propylhexanamide
CID 143315126
(2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid
CID 11947884
ethyl (2Z)-3-acetamido-5-methylocta-2,6-dienoate
CID 87804637
acetic acid;9-methyldodecan-1-ol
CID 71407240

Frequently Asked Questions

What is the IUPAC name of (5R)-3-acetamido-5-methyloct-2-enoic acid?
The IUPAC name of (5R)-3-acetamido-5-methyloct-2-enoic acid (CID 87633870) is (5R)-3-acetamido-5-methyloct-2-enoic acid.
What is the SMILES notation for (5R)-3-acetamido-5-methyloct-2-enoic acid?
The canonical SMILES for (5R)-3-acetamido-5-methyloct-2-enoic acid is CCC[C@@H](C)CC(=CC(=O)O)NC(C)=O.
What is the InChIKey of (5R)-3-acetamido-5-methyloct-2-enoic acid?
The InChIKey is CDBGXHFLKYFCRG-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-5-8(2)6-10(7-11(14)15)12-9(3)13/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t8-/m1/s1.
What are the key properties of (5R)-3-acetamido-5-methyloct-2-enoic acid?
(5R)-3-acetamido-5-methyloct-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-acetamido-5-methyloct-2-enoic acid is sourced from PubChem (CID 87633870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).