(2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane

C55H113N5O10 — CID 167617525

IUPAC(2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane
SMILESC.C.C.C.C.C=CCCCC(N)(CCCC=C)C(=O)O.C=CCCCCCC[C@@](C)(N)C(=O)O.C=CCCCCCC[C@](C)(N)C(=O)O.C=CCCC[C@@](C)(N)C(=O)O.C=CCCC[C@](C)(N)C(=O)O
InChIInChI=1S/C12H21NO2.2C11H21NO2.2C8H15NO2.5CH4/c1-3-5-7-9-12(13,11(14)15)10-8-6-4-2;2*1-3-4-5-6-7-8-9-11(2,12)10(13)14;2*1-3-4-5-6-8(2,9)7(10)11;;;;;/h3-4H,1-2,5-10,13H2,(H,14,15);2*3H,1,4-9,12H2,2H3,(H,13,14);2*3H,1,4-6,9H2,2H3,(H,10,11);5*1H4/t;2*11-;2*8-;;;;;/m.1010...../s1
InChIKeyLYOAABVHOCYQNW-GDYNXKPHSA-N
MW1004.53 g/mol
LogP12.58
Rot. Bonds35

About (2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane

(2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane (PubChem CID 167617525) has the molecular formula C55H113N5O10 and a molecular weight of 1004.53 g/mol. Its IUPAC name is (2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane.

Molecular Properties

Compound Name(2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane
PubChem CID167617525
Molecular FormulaC55H113N5O10
Molecular Weight1004.53 g/mol
Exact Mass1003.85
IUPAC Name(2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane
SMILESC.C.C.C.C.C=CCCCC(N)(CCCC=C)C(=O)O.C=CCCCCCC[C@@](C)(N)C(=O)O.C=CCCCCCC[C@](C)(N)C(=O)O.C=CCCC[C@@](C)(N)C(=O)O.C=CCCC[C@](C)(N)C(=O)O
InChIInChI=1S/C12H21NO2.2C11H21NO2.2C8H15NO2.5CH4/c1-3-5-7-9-12(13,11(14)15)10-8-6-4-2;2*1-3-4-5-6-7-8-9-11(2,12)10(13)14;2*1-3-4-5-6-8(2,9)7(10)11;;;;;/h3-4H,1-2,5-10,13H2,(H,14,15);2*3H,1,4-9,12H2,2H3,(H,13,14);2*3H,1,4-6,9H2,2H3,(H,10,11);5*1H4/t;2*11-;2*8-;;;;;/m.1010...../s1
InChIKeyLYOAABVHOCYQNW-GDYNXKPHSA-N
XLogP12.58
TPSA316.60 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.53
LogP ≤ 512.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane?
The IUPAC name of (2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane (CID 167617525) is (2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane.
What is the SMILES notation for (2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane?
The canonical SMILES for (2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane is C.C.C.C.C.C=CCCCC(N)(CCCC=C)C(=O)O.C=CCCCCCC[C@@](C)(N)C(=O)O.C=CCCCCCC[C@](C)(N)C(=O)O.C=CCCC[C@@](C)(N)C(=O)O.C=CCCC[C@](C)(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane?
The InChIKey is LYOAABVHOCYQNW-GDYNXKPHSA-N. The full InChI is InChI=1S/C12H21NO2.2C11H21NO2.2C8H15NO2.5CH4/c1-3-5-7-9-12(13,11(14)15)10-8-6-4-2;2*1-3-4-5-6-7-8-9-11(2,12)10(13)14;2*1-3-4-5-6-8(2,9)7(10)11;;;;;/h3-4H,1-2,5-10,13H2,(H,14,15);2*3H,1,4-9,12H2,2H3,(H,13,14);2*3H,1,4-6,9H2,2H3,(H,10,11);5*1H4/t;2*11-;2*8-;;;;;/m.1010...../s1.
What are the key properties of (2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane?
(2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane has a molecular weight of 1004.53 g/mol, XLogP of 12.58, 35 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methyldec-9-enoic acid;(2R)-2-amino-2-methyldec-9-enoic acid;(2S)-2-amino-2-methylhept-6-enoic acid;(2R)-2-amino-2-methylhept-6-enoic acid;2-amino-2-pent-4-enylhept-6-enoic acid;methane is sourced from PubChem (CID 167617525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).