(2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid

C13H21NO3 — CID 11947884

IUPAC(2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid
SMILESCC/C=C/[C@H](C)[C@@H](C)/C(=C/C(=O)O)NC(C)=O
InChIInChI=1S/C13H21NO3/c1-5-6-7-9(2)10(3)12(8-13(16)17)14-11(4)15/h6-10H,5H2,1-4H3,(H,14,15)(H,16,17)/b7-6+,12-8-/t9-,10+/m0/s1
InChIKeyTZMZUIBVKFLTMU-KSDZOIADSA-N
MW239.31 g/mol
LogP2.33
Rot. Bonds6

About (2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid

(2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid (PubChem CID 11947884) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid
PubChem CID11947884
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid
SMILESCC/C=C/[C@H](C)[C@@H](C)/C(=C/C(=O)O)NC(C)=O
InChIInChI=1S/C13H21NO3/c1-5-6-7-9(2)10(3)12(8-13(16)17)14-11(4)15/h6-10H,5H2,1-4H3,(H,14,15)(H,16,17)/b7-6+,12-8-/t9-,10+/m0/s1
InChIKeyTZMZUIBVKFLTMU-KSDZOIADSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid
CID 11948269
(4R,5R)-3-imino-4,5-dimethylnon-6-enoic acid
CID 90788428
N-[(E,2S)-hex-3-en-2-yl]acetamide
CID 134947978
(E)-3,4-dimethyloct-5-enoic acid
CID 155168739
2-[(E)-but-1-enyl]-3-methylbutanedioic acid
CID 21482433
3-methylhept-4-en-2-ol
CID 90779417
(5R)-3-acetamido-5-methyloct-2-enoic acid
CID 87633870
ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate
CID 87936846
3,3-bis(ethylamino)prop-2-enoic acid
CID 87416208
2-[(Z)-but-1-enyl]propanedioic acid
CID 139985300
acetic acid;(Z)-hex-3-ene
CID 87142970
(Z)-2,3-dimethylnon-4-enoic acid
CID 87090108

Frequently Asked Questions

What is the IUPAC name of (2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid?
The IUPAC name of (2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid (CID 11947884) is (2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid.
What is the SMILES notation for (2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid?
The canonical SMILES for (2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid is CC/C=C/[C@H](C)[C@@H](C)/C(=C/C(=O)O)NC(C)=O.
What is the InChIKey of (2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid?
The InChIKey is TZMZUIBVKFLTMU-KSDZOIADSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-7-9(2)10(3)12(8-13(16)17)14-11(4)15/h6-10H,5H2,1-4H3,(H,14,15)(H,16,17)/b7-6+,12-8-/t9-,10+/m0/s1.
What are the key properties of (2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid?
(2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R,5S,6E)-3-acetamido-4,5-dimethylnona-2,6-dienoic acid is sourced from PubChem (CID 11947884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).