ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate

C16H29NO3 — CID 58801299

IUPACethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate
SMILESCCOC(=O)[C@H](CC[C@H](C)CCC=C(C)C)NC(C)=O
InChIInChI=1S/C16H29NO3/c1-6-20-16(19)15(17-14(5)18)11-10-13(4)9-7-8-12(2)3/h8,13,15H,6-7,9-11H2,1-5H3,(H,17,18)/t13-,15+/m1/s1
InChIKeyNOFHMOLRRLJHDP-HIFRSBDPSA-N
MW283.41 g/mol
LogP3.22
Rot. Bonds9

About ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate

ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate (PubChem CID 58801299) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate.

Molecular Properties

Compound Nameethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate
PubChem CID58801299
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nameethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate
SMILESCCOC(=O)[C@H](CC[C@H](C)CCC=C(C)C)NC(C)=O
InChIInChI=1S/C16H29NO3/c1-6-20-16(19)15(17-14(5)18)11-10-13(4)9-7-8-12(2)3/h8,13,15H,6-7,9-11H2,1-5H3,(H,17,18)/t13-,15+/m1/s1
InChIKeyNOFHMOLRRLJHDP-HIFRSBDPSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate?
The IUPAC name of ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate (CID 58801299) is ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate.
What is the SMILES notation for ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate?
The canonical SMILES for ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate is CCOC(=O)[C@H](CC[C@H](C)CCC=C(C)C)NC(C)=O.
What is the InChIKey of ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate?
The InChIKey is NOFHMOLRRLJHDP-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H29NO3/c1-6-20-16(19)15(17-14(5)18)11-10-13(4)9-7-8-12(2)3/h8,13,15H,6-7,9-11H2,1-5H3,(H,17,18)/t13-,15+/m1/s1.
What are the key properties of ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate?
ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate has a molecular weight of 283.41 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate is sourced from PubChem (CID 58801299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).