(4S)-4-amino-3-methoxy-5-methylheptanal

C9H19NO2 — CID 167113955

IUPAC(4S)-4-amino-3-methoxy-5-methylheptanal
SMILESCCC(C)[C@H](N)C(CC=O)OC
InChIInChI=1S/C9H19NO2/c1-4-7(2)9(10)8(12-3)5-6-11/h6-9H,4-5,10H2,1-3H3/t7?,8?,9-/m0/s1
InChIKeyMNZHCPAPLWPHFO-HACHORDNSA-N
MW173.26 g/mol
LogP0.96
Rot. Bonds6

About (4S)-4-amino-3-methoxy-5-methylheptanal

(4S)-4-amino-3-methoxy-5-methylheptanal (PubChem CID 167113955) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (4S)-4-amino-3-methoxy-5-methylheptanal.

Molecular Properties

Compound Name(4S)-4-amino-3-methoxy-5-methylheptanal
PubChem CID167113955
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(4S)-4-amino-3-methoxy-5-methylheptanal
SMILESCCC(C)[C@H](N)C(CC=O)OC
InChIInChI=1S/C9H19NO2/c1-4-7(2)9(10)8(12-3)5-6-11/h6-9H,4-5,10H2,1-3H3/t7?,8?,9-/m0/s1
InChIKeyMNZHCPAPLWPHFO-HACHORDNSA-N
XLogP0.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-3-methoxy-5-methylheptanal?
The IUPAC name of (4S)-4-amino-3-methoxy-5-methylheptanal (CID 167113955) is (4S)-4-amino-3-methoxy-5-methylheptanal.
What is the SMILES notation for (4S)-4-amino-3-methoxy-5-methylheptanal?
The canonical SMILES for (4S)-4-amino-3-methoxy-5-methylheptanal is CCC(C)[C@H](N)C(CC=O)OC.
What is the InChIKey of (4S)-4-amino-3-methoxy-5-methylheptanal?
The InChIKey is MNZHCPAPLWPHFO-HACHORDNSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-7(2)9(10)8(12-3)5-6-11/h6-9H,4-5,10H2,1-3H3/t7?,8?,9-/m0/s1.
What are the key properties of (4S)-4-amino-3-methoxy-5-methylheptanal?
(4S)-4-amino-3-methoxy-5-methylheptanal has a molecular weight of 173.26 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-3-methoxy-5-methylheptanal is sourced from PubChem (CID 167113955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).