(3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine

C19H31NO — CID 143110954

IUPAC(3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine
SMILESC=C/C(C)=C(/C)C=C.CCNC.CCc1cccc(O)c1
InChIInChI=1S/C8H10O.C8H12.C3H9N/c1-2-7-4-3-5-8(9)6-7;1-5-7(3)8(4)6-2;1-3-4-2/h3-6,9H,2H2,1H3;5-6H,1-2H2,3-4H3;4H,3H2,1-2H3/b;8-7-;
InChIKeyLHTINRKGPGCKOZ-HXIBTQJOSA-N
MW289.46 g/mol
LogP4.88
Rot. Bonds4

About (3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine

(3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine (PubChem CID 143110954) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is (3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine.

Molecular Properties

Compound Name(3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine
PubChem CID143110954
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name(3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine
SMILESC=C/C(C)=C(/C)C=C.CCNC.CCc1cccc(O)c1
InChIInChI=1S/C8H10O.C8H12.C3H9N/c1-2-7-4-3-5-8(9)6-7;1-5-7(3)8(4)6-2;1-3-4-2/h3-6,9H,2H2,1H3;5-6H,1-2H2,3-4H3;4H,3H2,1-2H3/b;8-7-;
InChIKeyLHTINRKGPGCKOZ-HXIBTQJOSA-N
XLogP4.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine?
The IUPAC name of (3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine (CID 143110954) is (3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine.
What is the SMILES notation for (3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine?
The canonical SMILES for (3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine is C=C/C(C)=C(/C)C=C.CCNC.CCc1cccc(O)c1.
What is the InChIKey of (3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine?
The InChIKey is LHTINRKGPGCKOZ-HXIBTQJOSA-N. The full InChI is InChI=1S/C8H10O.C8H12.C3H9N/c1-2-7-4-3-5-8(9)6-7;1-5-7(3)8(4)6-2;1-3-4-2/h3-6,9H,2H2,1H3;5-6H,1-2H2,3-4H3;4H,3H2,1-2H3/b;8-7-;.
What are the key properties of (3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine?
(3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine has a molecular weight of 289.46 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine is sourced from PubChem (CID 143110954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).