bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol

C16H35NO2 — CID 174963248

IUPACbis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol
SMILESC=C(C)C.C=C(C)C.CCCCCNC(CO)CO
InChIInChI=1S/C8H19NO2.2C4H8/c1-2-3-4-5-9-8(6-10)7-11;2*1-4(2)3/h8-11H,2-7H2,1H3;2*1H2,2-3H3
InChIKeyJKKZWIXVULIOHM-UHFFFAOYSA-N
MW273.46 g/mol
LogP3.28
Rot. Bonds7

About bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol

bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol (PubChem CID 174963248) has the molecular formula C16H35NO2 and a molecular weight of 273.46 g/mol. Its IUPAC name is bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol.

Molecular Properties

Compound Namebis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol
PubChem CID174963248
Molecular FormulaC16H35NO2
Molecular Weight273.46 g/mol
Exact Mass273.27
IUPAC Namebis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol
SMILESC=C(C)C.C=C(C)C.CCCCCNC(CO)CO
InChIInChI=1S/C8H19NO2.2C4H8/c1-2-3-4-5-9-8(6-10)7-11;2*1-4(2)3/h8-11H,2-7H2,1H3;2*1H2,2-3H3
InChIKeyJKKZWIXVULIOHM-UHFFFAOYSA-N
XLogP3.28
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.46
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol?
The IUPAC name of bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol (CID 174963248) is bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol.
What is the SMILES notation for bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol?
The canonical SMILES for bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol is C=C(C)C.C=C(C)C.CCCCCNC(CO)CO.
What is the InChIKey of bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol?
The InChIKey is JKKZWIXVULIOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2.2C4H8/c1-2-3-4-5-9-8(6-10)7-11;2*1-4(2)3/h8-11H,2-7H2,1H3;2*1H2,2-3H3.
What are the key properties of bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol?
bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol has a molecular weight of 273.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-1-ene);2-(pentylamino)propane-1,3-diol is sourced from PubChem (CID 174963248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).