(2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol

C14H23NO — CID 118447832

IUPAC(2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C)[C@@H](O)CNCCC(=C)/C=C\C
InChIInChI=1S/C14H23NO/c1-5-7-12(3)9-10-15-11-14(16)13(4)8-6-2/h5-8,14-16H,2-3,9-11H2,1,4H3/b7-5-,13-8+/t14-/m0/s1
InChIKeyYRQWNFFULYLSDK-JQCQKJQXSA-N
MW221.34 g/mol
LogP2.59
Rot. Bonds8

About (2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol

(2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol (PubChem CID 118447832) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol
PubChem CID118447832
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C)[C@@H](O)CNCCC(=C)/C=C\C
InChIInChI=1S/C14H23NO/c1-5-7-12(3)9-10-15-11-14(16)13(4)8-6-2/h5-8,14-16H,2-3,9-11H2,1,4H3/b7-5-,13-8+/t14-/m0/s1
InChIKeyYRQWNFFULYLSDK-JQCQKJQXSA-N
XLogP2.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol?
The IUPAC name of (2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol (CID 118447832) is (2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol.
What is the SMILES notation for (2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol?
The canonical SMILES for (2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol is C=C/C=C(\C)[C@@H](O)CNCCC(=C)/C=C\C.
What is the InChIKey of (2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol?
The InChIKey is YRQWNFFULYLSDK-JQCQKJQXSA-N. The full InChI is InChI=1S/C14H23NO/c1-5-7-12(3)9-10-15-11-14(16)13(4)8-6-2/h5-8,14-16H,2-3,9-11H2,1,4H3/b7-5-,13-8+/t14-/m0/s1.
What are the key properties of (2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol?
(2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol has a molecular weight of 221.34 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E)-3-methyl-1-[[(Z)-3-methylidenehex-4-enyl]amino]hexa-3,5-dien-2-ol is sourced from PubChem (CID 118447832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).