(3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol

C10H21NO — CID 118053356

IUPAC(3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol
SMILESC=C(C)[C@H](O)[C@H](CC(C)C)NC
InChIInChI=1S/C10H21NO/c1-7(2)6-9(11-5)10(12)8(3)4/h7,9-12H,3,6H2,1-2,4-5H3/t9-,10-/m0/s1
InChIKeyJYPSRZVNHQTQLM-UWVGGRQHSA-N
MW171.28 g/mol
LogP1.56
Rot. Bonds5

About (3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol

(3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol (PubChem CID 118053356) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is (3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol.

Molecular Properties

Compound Name(3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol
PubChem CID118053356
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name(3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol
SMILESC=C(C)[C@H](O)[C@H](CC(C)C)NC
InChIInChI=1S/C10H21NO/c1-7(2)6-9(11-5)10(12)8(3)4/h7,9-12H,3,6H2,1-2,4-5H3/t9-,10-/m0/s1
InChIKeyJYPSRZVNHQTQLM-UWVGGRQHSA-N
XLogP1.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 51.56
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 (3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol?
The IUPAC name of (3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol (CID 118053356) is (3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol.
What is the SMILES notation for (3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol?
The canonical SMILES for (3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol is C=C(C)[C@H](O)[C@H](CC(C)C)NC.
What is the InChIKey of (3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol?
The InChIKey is JYPSRZVNHQTQLM-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H21NO/c1-7(2)6-9(11-5)10(12)8(3)4/h7,9-12H,3,6H2,1-2,4-5H3/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol?
(3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol has a molecular weight of 171.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2,6-dimethyl-4-(methylamino)hept-1-en-3-ol is sourced from PubChem (CID 118053356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).