(3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol

C13H23NO — CID 146333083

IUPAC(3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol
SMILESC=C(O)/C=C(\CC)NCC(C)/C=C\CC
InChIInChI=1S/C13H23NO/c1-5-7-8-11(3)10-14-13(6-2)9-12(4)15/h7-9,11,14-15H,4-6,10H2,1-3H3/b8-7-,13-9+
InChIKeyXEOCKRBWNUYLRO-XTYDYKDCSA-N
MW209.33 g/mol
LogP3.54
Rot. Bonds7

About (3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol

(3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol (PubChem CID 146333083) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol.

Molecular Properties

Compound Name(3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol
PubChem CID146333083
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol
SMILESC=C(O)/C=C(\CC)NCC(C)/C=C\CC
InChIInChI=1S/C13H23NO/c1-5-7-8-11(3)10-14-13(6-2)9-12(4)15/h7-9,11,14-15H,4-6,10H2,1-3H3/b8-7-,13-9+
InChIKeyXEOCKRBWNUYLRO-XTYDYKDCSA-N
XLogP3.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol?
The IUPAC name of (3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol (CID 146333083) is (3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol.
What is the SMILES notation for (3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol?
The canonical SMILES for (3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol is C=C(O)/C=C(\CC)NCC(C)/C=C\CC.
What is the InChIKey of (3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol?
The InChIKey is XEOCKRBWNUYLRO-XTYDYKDCSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-7-8-11(3)10-14-13(6-2)9-12(4)15/h7-9,11,14-15H,4-6,10H2,1-3H3/b8-7-,13-9+.
What are the key properties of (3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol?
(3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol has a molecular weight of 209.33 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol is sourced from PubChem (CID 146333083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).