3-[2-(methylamino)ethylidene]pentane-1,5-diol

C8H17NO2 — CID 88648133

IUPAC3-[2-(methylamino)ethylidene]pentane-1,5-diol
SMILESCNCC=C(CCO)CCO
InChIInChI=1S/C8H17NO2/c1-9-5-2-8(3-6-10)4-7-11/h2,9-11H,3-7H2,1H3
InChIKeyVRVQFKQYBARKRT-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.10
Rot. Bonds6

About 3-[2-(methylamino)ethylidene]pentane-1,5-diol

3-[2-(methylamino)ethylidene]pentane-1,5-diol (PubChem CID 88648133) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-[2-(methylamino)ethylidene]pentane-1,5-diol.

Molecular Properties

Compound Name3-[2-(methylamino)ethylidene]pentane-1,5-diol
PubChem CID88648133
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-[2-(methylamino)ethylidene]pentane-1,5-diol
SMILESCNCC=C(CCO)CCO
InChIInChI=1S/C8H17NO2/c1-9-5-2-8(3-6-10)4-7-11/h2,9-11H,3-7H2,1H3
InChIKeyVRVQFKQYBARKRT-UHFFFAOYSA-N
XLogP-0.10
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)ethylidene]pentane-1,5-diol?
The IUPAC name of 3-[2-(methylamino)ethylidene]pentane-1,5-diol (CID 88648133) is 3-[2-(methylamino)ethylidene]pentane-1,5-diol.
What is the SMILES notation for 3-[2-(methylamino)ethylidene]pentane-1,5-diol?
The canonical SMILES for 3-[2-(methylamino)ethylidene]pentane-1,5-diol is CNCC=C(CCO)CCO.
What is the InChIKey of 3-[2-(methylamino)ethylidene]pentane-1,5-diol?
The InChIKey is VRVQFKQYBARKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-9-5-2-8(3-6-10)4-7-11/h2,9-11H,3-7H2,1H3.
What are the key properties of 3-[2-(methylamino)ethylidene]pentane-1,5-diol?
3-[2-(methylamino)ethylidene]pentane-1,5-diol has a molecular weight of 159.23 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)ethylidene]pentane-1,5-diol is sourced from PubChem (CID 88648133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).