(2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid

C16H27NO4 — CID 148790368

IUPAC(2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid
SMILESN[C@@H](CCCCCC(=O)OC1CC/C=C\CCC1)C(=O)O
InChIInChI=1S/C16H27NO4/c17-14(16(19)20)11-7-4-8-12-15(18)21-13-9-5-2-1-3-6-10-13/h1-2,13-14H,3-12,17H2,(H,19,20)/b2-1-/t13?,14-/m0/s1
InChIKeyOMASGMXVVFHQJL-FXSLWGQKSA-N
MW297.39 g/mol
LogP2.78
Rot. Bonds8

About (2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid

(2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid (PubChem CID 148790368) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is (2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid
PubChem CID148790368
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid
SMILESN[C@@H](CCCCCC(=O)OC1CC/C=C\CCC1)C(=O)O
InChIInChI=1S/C16H27NO4/c17-14(16(19)20)11-7-4-8-12-15(18)21-13-9-5-2-1-3-6-10-13/h1-2,13-14H,3-12,17H2,(H,19,20)/b2-1-/t13?,14-/m0/s1
InChIKeyOMASGMXVVFHQJL-FXSLWGQKSA-N
XLogP2.78
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid
CID 177126650
cyclobutyl 4-bromobutanoate
CID 591081
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
(2S)-2-amino-7-methoxy-7-oxoheptanoic acid
CID 10679200
cyclobutyl pentadecanoate
CID 46229794
dicyclohexyl pentanedioate
CID 15593941
cyclooctyl 7-aminoheptanoate
CID 21259475
(2S)-2-amino-6-(cyclopropyloxycarbonylamino)hexanoic acid
CID 90090745
cyclopentyl 6-bromohexanoate
CID 550489
6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
CID 140963269
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid?
The IUPAC name of (2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid (CID 148790368) is (2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid.
What is the SMILES notation for (2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid?
The canonical SMILES for (2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid is N[C@@H](CCCCCC(=O)OC1CC/C=C\CCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid?
The InChIKey is OMASGMXVVFHQJL-FXSLWGQKSA-N. The full InChI is InChI=1S/C16H27NO4/c17-14(16(19)20)11-7-4-8-12-15(18)21-13-9-5-2-1-3-6-10-13/h1-2,13-14H,3-12,17H2,(H,19,20)/b2-1-/t13?,14-/m0/s1.
What are the key properties of (2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid?
(2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid has a molecular weight of 297.39 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid is sourced from PubChem (CID 148790368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).