(4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol

C9H15NO — CID 170371069

IUPAC(4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol
SMILESC=C/C=C(/CN)C(O)=C(C)C
InChIInChI=1S/C9H15NO/c1-4-5-8(6-10)9(11)7(2)3/h4-5,11H,1,6,10H2,2-3H3/b8-5-
InChIKeyXRHLZKIMWHVKSB-YVMONPNESA-N
MW153.22 g/mol
LogP1.91
Rot. Bonds3

About (4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol

(4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol (PubChem CID 170371069) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol
PubChem CID170371069
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol
SMILESC=C/C=C(/CN)C(O)=C(C)C
InChIInChI=1S/C9H15NO/c1-4-5-8(6-10)9(11)7(2)3/h4-5,11H,1,6,10H2,2-3H3/b8-5-
InChIKeyXRHLZKIMWHVKSB-YVMONPNESA-N
XLogP1.91
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol?
The IUPAC name of (4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol (CID 170371069) is (4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol.
What is the SMILES notation for (4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol?
The canonical SMILES for (4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol is C=C/C=C(/CN)C(O)=C(C)C.
What is the InChIKey of (4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol?
The InChIKey is XRHLZKIMWHVKSB-YVMONPNESA-N. The full InChI is InChI=1S/C9H15NO/c1-4-5-8(6-10)9(11)7(2)3/h4-5,11H,1,6,10H2,2-3H3/b8-5-.
What are the key properties of (4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol?
(4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol has a molecular weight of 153.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(aminomethyl)-2-methylhepta-2,4,6-trien-3-ol is sourced from PubChem (CID 170371069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).