(E,3S)-3-(methylamino)hept-4-en-1-ol

C8H17NO — CID 90058773

IUPAC(E,3S)-3-(methylamino)hept-4-en-1-ol
SMILESCC/C=C/[C@H](CCO)NC
InChIInChI=1S/C8H17NO/c1-3-4-5-8(9-2)6-7-10/h4-5,8-10H,3,6-7H2,1-2H3/b5-4+/t8-/m1/s1
InChIKeyQPQNOXAPYJNRTI-WTSVBCDHSA-N
MW143.23 g/mol
LogP0.92
Rot. Bonds5

About (E,3S)-3-(methylamino)hept-4-en-1-ol

(E,3S)-3-(methylamino)hept-4-en-1-ol (PubChem CID 90058773) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is (E,3S)-3-(methylamino)hept-4-en-1-ol.

Molecular Properties

Compound Name(E,3S)-3-(methylamino)hept-4-en-1-ol
PubChem CID90058773
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name(E,3S)-3-(methylamino)hept-4-en-1-ol
SMILESCC/C=C/[C@H](CCO)NC
InChIInChI=1S/C8H17NO/c1-3-4-5-8(9-2)6-7-10/h4-5,8-10H,3,6-7H2,1-2H3/b5-4+/t8-/m1/s1
InChIKeyQPQNOXAPYJNRTI-WTSVBCDHSA-N
XLogP0.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E,3S)-3-(methylamino)hept-4-en-1-ol?
The IUPAC name of (E,3S)-3-(methylamino)hept-4-en-1-ol (CID 90058773) is (E,3S)-3-(methylamino)hept-4-en-1-ol.
What is the SMILES notation for (E,3S)-3-(methylamino)hept-4-en-1-ol?
The canonical SMILES for (E,3S)-3-(methylamino)hept-4-en-1-ol is CC/C=C/[C@H](CCO)NC.
What is the InChIKey of (E,3S)-3-(methylamino)hept-4-en-1-ol?
The InChIKey is QPQNOXAPYJNRTI-WTSVBCDHSA-N. The full InChI is InChI=1S/C8H17NO/c1-3-4-5-8(9-2)6-7-10/h4-5,8-10H,3,6-7H2,1-2H3/b5-4+/t8-/m1/s1.
What are the key properties of (E,3S)-3-(methylamino)hept-4-en-1-ol?
(E,3S)-3-(methylamino)hept-4-en-1-ol has a molecular weight of 143.23 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-(methylamino)hept-4-en-1-ol is sourced from PubChem (CID 90058773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).