2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene

C20H39NO7 — CID 173007512

IUPAC2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene
SMILESCC(C)C.CC(C)C.Cc1ccc(C)cc1.NCC=O.O=C(O)O.O=C(O)O
InChIInChI=1S/C8H10.2C4H10.C2H5NO.2CH2O3/c1-7-3-5-8(2)6-4-7;2*1-4(2)3;3-1-2-4;2*2-1(3)4/h3-6H,1-2H3;2*4H,1-3H3;2H,1,3H2;2*(H2,2,3,4)
InChIKeyRMPAVCBKQADWSQ-UHFFFAOYSA-N
MW405.53 g/mol
LogP5.22
Rot. Bonds1

About 2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene

2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene (PubChem CID 173007512) has the molecular formula C20H39NO7 and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene.

Molecular Properties

Compound Name2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene
PubChem CID173007512
Molecular FormulaC20H39NO7
Molecular Weight405.53 g/mol
Exact Mass405.27
IUPAC Name2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene
SMILESCC(C)C.CC(C)C.Cc1ccc(C)cc1.NCC=O.O=C(O)O.O=C(O)O
InChIInChI=1S/C8H10.2C4H10.C2H5NO.2CH2O3/c1-7-3-5-8(2)6-4-7;2*1-4(2)3;3-1-2-4;2*2-1(3)4/h3-6H,1-2H3;2*4H,1-3H3;2H,1,3H2;2*(H2,2,3,4)
InChIKeyRMPAVCBKQADWSQ-UHFFFAOYSA-N
XLogP5.22
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 55.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene?
The IUPAC name of 2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene (CID 173007512) is 2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene.
What is the SMILES notation for 2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene?
The canonical SMILES for 2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene is CC(C)C.CC(C)C.Cc1ccc(C)cc1.NCC=O.O=C(O)O.O=C(O)O.
What is the InChIKey of 2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene?
The InChIKey is RMPAVCBKQADWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.2C4H10.C2H5NO.2CH2O3/c1-7-3-5-8(2)6-4-7;2*1-4(2)3;3-1-2-4;2*2-1(3)4/h3-6H,1-2H3;2*4H,1-3H3;2H,1,3H2;2*(H2,2,3,4).
What are the key properties of 2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene?
2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene has a molecular weight of 405.53 g/mol, XLogP of 5.22, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetaldehyde;carbonic acid;bis(2-methylpropane);1,4-xylene is sourced from PubChem (CID 173007512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).