(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol

C17H31NO — CID 145486556

IUPAC(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol
SMILESC=C(C)/C(C)=C\C(N)=C/C.C=C(O)CC(CC)CC
InChIInChI=1S/C9H15N.C8H16O/c1-5-9(10)6-8(4)7(2)3;1-4-8(5-2)6-7(3)9/h5-6H,2,10H2,1,3-4H3;8-9H,3-6H2,1-2H3/b8-6-,9-5+;
InChIKeyPNXFEQLQCCUJCW-MWGMOTBOSA-N
MW265.44 g/mol
LogP5.26
Rot. Bonds6

About (2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol

(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol (PubChem CID 145486556) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is (2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol.

Molecular Properties

Compound Name(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol
PubChem CID145486556
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol
SMILESC=C(C)/C(C)=C\C(N)=C/C.C=C(O)CC(CC)CC
InChIInChI=1S/C9H15N.C8H16O/c1-5-9(10)6-8(4)7(2)3;1-4-8(5-2)6-7(3)9/h5-6H,2,10H2,1,3-4H3;8-9H,3-6H2,1-2H3/b8-6-,9-5+;
InChIKeyPNXFEQLQCCUJCW-MWGMOTBOSA-N
XLogP5.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.44
LogP ≤ 55.26
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 (2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol?
The IUPAC name of (2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol (CID 145486556) is (2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol.
What is the SMILES notation for (2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol?
The canonical SMILES for (2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol is C=C(C)/C(C)=C\C(N)=C/C.C=C(O)CC(CC)CC.
What is the InChIKey of (2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol?
The InChIKey is PNXFEQLQCCUJCW-MWGMOTBOSA-N. The full InChI is InChI=1S/C9H15N.C8H16O/c1-5-9(10)6-8(4)7(2)3;1-4-8(5-2)6-7(3)9/h5-6H,2,10H2,1,3-4H3;8-9H,3-6H2,1-2H3/b8-6-,9-5+;.
What are the key properties of (2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol?
(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol has a molecular weight of 265.44 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-amine;4-ethylhex-1-en-2-ol is sourced from PubChem (CID 145486556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).