hexanedioic acid;N-propylpropan-1-amine

C12H25NO4 — CID 88686443

IUPAChexanedioic acid;N-propylpropan-1-amine
SMILESCCCNCCC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H15N.C6H10O4/c1-3-5-7-6-4-2;7-5(8)3-1-2-4-6(9)10/h7H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyOQQBMBDYQUGLAM-UHFFFAOYSA-N
MW247.33 g/mol
LogP2.11
Rot. Bonds9

About hexanedioic acid;N-propylpropan-1-amine

hexanedioic acid;N-propylpropan-1-amine (PubChem CID 88686443) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is hexanedioic acid;N-propylpropan-1-amine.

Molecular Properties

Compound Namehexanedioic acid;N-propylpropan-1-amine
PubChem CID88686443
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Namehexanedioic acid;N-propylpropan-1-amine
SMILESCCCNCCC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H15N.C6H10O4/c1-3-5-7-6-4-2;7-5(8)3-1-2-4-6(9)10/h7H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyOQQBMBDYQUGLAM-UHFFFAOYSA-N
XLogP2.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(propylamino)pentanoic acid
CID 103691549
4-[2-[2-[2-(propylamino)ethylamino]ethylamino]ethylamino]butanoic acid
CID 175848152
N-butylbutan-1-amine;decanedioic acid
CID 159923840
ethane;3-(propylamino)propanoic acid
CID 145416081
N-butylbutan-1-amine;octanoic acid
CID 53326963
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
5-(butylamino)pentanoic acid;silver
CID 174567660

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;N-propylpropan-1-amine?
The IUPAC name of hexanedioic acid;N-propylpropan-1-amine (CID 88686443) is hexanedioic acid;N-propylpropan-1-amine.
What is the SMILES notation for hexanedioic acid;N-propylpropan-1-amine?
The canonical SMILES for hexanedioic acid;N-propylpropan-1-amine is CCCNCCC.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;N-propylpropan-1-amine?
The InChIKey is OQQBMBDYQUGLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C6H10O4/c1-3-5-7-6-4-2;7-5(8)3-1-2-4-6(9)10/h7H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;N-propylpropan-1-amine?
hexanedioic acid;N-propylpropan-1-amine has a molecular weight of 247.33 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;N-propylpropan-1-amine is sourced from PubChem (CID 88686443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).