(2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol

C10H21NO — CID 174069698

IUPAC(2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol
SMILESC=CC(N)[C@@H](CC)[C@H](C)[C@H](C)O
InChIInChI=1S/C10H21NO/c1-5-9(10(11)6-2)7(3)8(4)12/h6-10,12H,2,5,11H2,1,3-4H3/t7-,8+,9+,10?/m1/s1
InChIKeySBOAFJOEEYXXLT-RFAQLEPDSA-N
MW171.28 g/mol
LogP1.54
Rot. Bonds5

About (2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol

(2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol (PubChem CID 174069698) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is (2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol.

Molecular Properties

Compound Name(2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol
PubChem CID174069698
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name(2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol
SMILESC=CC(N)[C@@H](CC)[C@H](C)[C@H](C)O
InChIInChI=1S/C10H21NO/c1-5-9(10(11)6-2)7(3)8(4)12/h6-10,12H,2,5,11H2,1,3-4H3/t7-,8+,9+,10?/m1/s1
InChIKeySBOAFJOEEYXXLT-RFAQLEPDSA-N
XLogP1.54
TPSA46.25 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 ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 14033272
CID 14033272
CID 13949650
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CID 14033271
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CID 56990900
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CID 88029329
CID 88029329
CID 88083817
CID 88083817
CID 88233675
CID 88233675
CID 88884377
CID 88884377
CID 88899078
CID 88899078
CID 88982076
CID 88982076
CID 89155232
CID 89155232
CID 90278162
CID 90278162

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol?
The IUPAC name of (2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol (CID 174069698) is (2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol.
What is the SMILES notation for (2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol?
The canonical SMILES for (2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol is C=CC(N)[C@@H](CC)[C@H](C)[C@H](C)O.
What is the InChIKey of (2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol?
The InChIKey is SBOAFJOEEYXXLT-RFAQLEPDSA-N. The full InChI is InChI=1S/C10H21NO/c1-5-9(10(11)6-2)7(3)8(4)12/h6-10,12H,2,5,11H2,1,3-4H3/t7-,8+,9+,10?/m1/s1.
What are the key properties of (2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol?
(2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol has a molecular weight of 171.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-5-amino-4-ethyl-3-methylhept-6-en-2-ol is sourced from PubChem (CID 174069698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).