(3R)-1-hept-6-enoxy-4-methylpentan-3-amine

C13H27NO — CID 87242821

IUPAC(3R)-1-hept-6-enoxy-4-methylpentan-3-amine
SMILESC=CCCCCCOCC[C@@H](N)C(C)C
InChIInChI=1S/C13H27NO/c1-4-5-6-7-8-10-15-11-9-13(14)12(2)3/h4,12-13H,1,5-11,14H2,2-3H3/t13-/m1/s1
InChIKeyNOFYNOKPVAUYLJ-CYBMUJFWSA-N
MW213.36 g/mol
LogP3.12
Rot. Bonds10

About (3R)-1-hept-6-enoxy-4-methylpentan-3-amine

(3R)-1-hept-6-enoxy-4-methylpentan-3-amine (PubChem CID 87242821) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is (3R)-1-hept-6-enoxy-4-methylpentan-3-amine.

Molecular Properties

Compound Name(3R)-1-hept-6-enoxy-4-methylpentan-3-amine
PubChem CID87242821
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name(3R)-1-hept-6-enoxy-4-methylpentan-3-amine
SMILESC=CCCCCCOCC[C@@H](N)C(C)C
InChIInChI=1S/C13H27NO/c1-4-5-6-7-8-10-15-11-9-13(14)12(2)3/h4,12-13H,1,5-11,14H2,2-3H3/t13-/m1/s1
InChIKeyNOFYNOKPVAUYLJ-CYBMUJFWSA-N
XLogP3.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3R)-1-hept-6-enoxy-4-methylpentan-3-amine?
The IUPAC name of (3R)-1-hept-6-enoxy-4-methylpentan-3-amine (CID 87242821) is (3R)-1-hept-6-enoxy-4-methylpentan-3-amine.
What is the SMILES notation for (3R)-1-hept-6-enoxy-4-methylpentan-3-amine?
The canonical SMILES for (3R)-1-hept-6-enoxy-4-methylpentan-3-amine is C=CCCCCCOCC[C@@H](N)C(C)C.
What is the InChIKey of (3R)-1-hept-6-enoxy-4-methylpentan-3-amine?
The InChIKey is NOFYNOKPVAUYLJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H27NO/c1-4-5-6-7-8-10-15-11-9-13(14)12(2)3/h4,12-13H,1,5-11,14H2,2-3H3/t13-/m1/s1.
What are the key properties of (3R)-1-hept-6-enoxy-4-methylpentan-3-amine?
(3R)-1-hept-6-enoxy-4-methylpentan-3-amine has a molecular weight of 213.36 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-hept-6-enoxy-4-methylpentan-3-amine is sourced from PubChem (CID 87242821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).