[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate

C19H31NO3 — CID 58297728

IUPAC[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate
SMILESCC/C=C(\C)[C@H]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C19H31NO3/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19/h9,12-13,15,17,19H,5-8,10-11H2,1-4H3,(H,20,22)/b13-12+,14-9+/t15-,17?,19+/m0/s1
InChIKeyOULNBFALLPPHGH-YYYGTBBLSA-N
MW321.46 g/mol
LogP3.92
Rot. Bonds3

About [(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate

[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate (PubChem CID 58297728) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is [(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate
PubChem CID58297728
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate
SMILESCC/C=C(\C)[C@H]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C19H31NO3/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19/h9,12-13,15,17,19H,5-8,10-11H2,1-4H3,(H,20,22)/b13-12+,14-9+/t15-,17?,19+/m0/s1
InChIKeyOULNBFALLPPHGH-YYYGTBBLSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.92
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

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3-(1-acetamidotridecyl)-2(5H)-furanone
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ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate
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[(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
CID 58297724
[(2S,3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
CID 58297740
[(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate
CID 58297742
[(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
CID 58297745
[(2S,3S,4E)-2-[(E)-4-hydroxybut-2-en-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate
CID 58297756

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate (CID 58297728) is [(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate is CC/C=C(\C)[C@H]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
The InChIKey is OULNBFALLPPHGH-YYYGTBBLSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19/h9,12-13,15,17,19H,5-8,10-11H2,1-4H3,(H,20,22)/b13-12+,14-9+/t15-,17?,19+/m0/s1.
What are the key properties of [(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate has a molecular weight of 321.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 58297728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).