(4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol

C8H13NO — CID 142881566

IUPAC(4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol
SMILESC=CC(C)(O)/C=C\C(=C)N
InChIInChI=1S/C8H13NO/c1-4-8(3,10)6-5-7(2)9/h4-6,10H,1-2,9H2,3H3/b6-5-
InChIKeyRNUHCEHTMQSCBV-WAYWQWQTSA-N
MW139.20 g/mol
LogP0.95
Rot. Bonds3

About (4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol

(4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol (PubChem CID 142881566) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol.

Molecular Properties

Compound Name(4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol
PubChem CID142881566
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol
SMILESC=CC(C)(O)/C=C\C(=C)N
InChIInChI=1S/C8H13NO/c1-4-8(3,10)6-5-7(2)9/h4-6,10H,1-2,9H2,3H3/b6-5-
InChIKeyRNUHCEHTMQSCBV-WAYWQWQTSA-N
XLogP0.95
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol?
The IUPAC name of (4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol (CID 142881566) is (4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol.
What is the SMILES notation for (4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol?
The canonical SMILES for (4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol is C=CC(C)(O)/C=C\C(=C)N.
What is the InChIKey of (4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol?
The InChIKey is RNUHCEHTMQSCBV-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-8(3,10)6-5-7(2)9/h4-6,10H,1-2,9H2,3H3/b6-5-.
What are the key properties of (4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol?
(4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol has a molecular weight of 139.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-amino-3-methylhepta-1,4,6-trien-3-ol is sourced from PubChem (CID 142881566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).