ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate

C18H28N2O3 — CID 156744588

IUPACethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate
SMILESCC.COC(=O)C(N)CCCCNC(=O)C1=C/C=C\C=C/C=C\1
InChIInChI=1S/C16H22N2O3.C2H6/c1-21-16(20)14(17)11-7-8-12-18-15(19)13-9-5-3-2-4-6-10-13;1-2/h2-6,9-10,14H,7-8,11-12,17H2,1H3,(H,18,19);1-2H3/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,13-9+,13-10+;
InChIKeySADABCGIHCFGAD-JYATVSBKSA-N
MW320.43 g/mol
LogP2.41
Rot. Bonds7

About ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate

ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate (PubChem CID 156744588) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate.

Molecular Properties

Compound Nameethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate
PubChem CID156744588
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate
SMILESCC.COC(=O)C(N)CCCCNC(=O)C1=C/C=C\C=C/C=C\1
InChIInChI=1S/C16H22N2O3.C2H6/c1-21-16(20)14(17)11-7-8-12-18-15(19)13-9-5-3-2-4-6-10-13;1-2/h2-6,9-10,14H,7-8,11-12,17H2,1H3,(H,18,19);1-2H3/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,13-9+,13-10+;
InChIKeySADABCGIHCFGAD-JYATVSBKSA-N
XLogP2.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate?
The IUPAC name of ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate (CID 156744588) is ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate.
What is the SMILES notation for ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate?
The canonical SMILES for ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate is CC.COC(=O)C(N)CCCCNC(=O)C1=C/C=C\C=C/C=C\1.
What is the InChIKey of ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate?
The InChIKey is SADABCGIHCFGAD-JYATVSBKSA-N. The full InChI is InChI=1S/C16H22N2O3.C2H6/c1-21-16(20)14(17)11-7-8-12-18-15(19)13-9-5-3-2-4-6-10-13;1-2/h2-6,9-10,14H,7-8,11-12,17H2,1H3,(H,18,19);1-2H3/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,13-9+,13-10+;.
What are the key properties of ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate?
ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate has a molecular weight of 320.43 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate is sourced from PubChem (CID 156744588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).