[(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate

C15H25NO3 — CID 44757663

IUPAC[(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H25NO3/c1-11(2)7-6-8-12(3)9-10-16-15(18)13(4)19-14(5)17/h7,9,13H,6,8,10H2,1-5H3,(H,16,18)/b12-9+/t13-/m0/s1
InChIKeyLGQRCFBEWUVBAT-SRXBQZRASA-N
MW267.37 g/mol
LogP2.75
Rot. Bonds7

About [(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate (PubChem CID 44757663) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is [(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate
PubChem CID44757663
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name[(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H25NO3/c1-11(2)7-6-8-12(3)9-10-16-15(18)13(4)19-14(5)17/h7,9,13H,6,8,10H2,1-5H3,(H,16,18)/b12-9+/t13-/m0/s1
InChIKeyLGQRCFBEWUVBAT-SRXBQZRASA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-((Z)-3,7-dimethyl-octa-2,6-dienyl)-oxalic acid amide-methyl-ester
CID 59266734
N-((E)-3,7-dimethyl-octa-2,6-dienyl)-oxalic acid amide-methyl-ester
CID 59266740
[1,4-bis[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1,4-dioxobutan-2-yl] acetate
CID 21910781
N-((E)-3,7-dimethyl-octa-2,6-dienyl)-oxalic acid amide-ethyl-ester
CID 59266735
Methyl 2-(3,7-dimethylocta-2,6-dienylamino)-2-oxoacetate
CID 72265543
Ethyl 2-(3,7-dimethylocta-2,6-dienylamino)-2-oxoacetate
CID 72265544
[1,4-Bis(3,7-dimethylocta-2,6-dienylamino)-1,4-dioxobutan-2-yl] acetate
CID 73853058
N-geranyl 2-acetoxypropionamide
CID 86661264
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxypropanamide
CID 87095014
[(2S)-1-amino-1-oxopropan-2-yl] N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 88275173
N-(3,7-dimethylocta-2,6-dienyl)-2-hydroxypropanamide
CID 91339749
N-[(E)-hex-2-enyl]-2-methoxypropanamide
CID 178011429

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate (CID 44757663) is [(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)NC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate?
The InChIKey is LGQRCFBEWUVBAT-SRXBQZRASA-N. The full InChI is InChI=1S/C15H25NO3/c1-11(2)7-6-8-12(3)9-10-16-15(18)13(4)19-14(5)17/h7,9,13H,6,8,10H2,1-5H3,(H,16,18)/b12-9+/t13-/m0/s1.
What are the key properties of [(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate has a molecular weight of 267.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 44757663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).