(2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane

C12H27NO — CID 143386956

IUPAC(2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane
SMILESC/C(O)=C(C)/C=C/CN.CC.CCC
InChIInChI=1S/C7H13NO.C3H8.C2H6/c1-6(7(2)9)4-3-5-8;1-3-2;1-2/h3-4,9H,5,8H2,1-2H3;3H2,1-2H3;1-2H3/b4-3+,7-6-;;
InChIKeyMLNSPZOKPOLYDS-UGIDVWHNSA-N
MW201.35 g/mol
LogP3.80
Rot. Bonds2

About (2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane

(2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane (PubChem CID 143386956) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is (2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane.

Molecular Properties

Compound Name(2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane
PubChem CID143386956
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Name(2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane
SMILESC/C(O)=C(C)/C=C/CN.CC.CCC
InChIInChI=1S/C7H13NO.C3H8.C2H6/c1-6(7(2)9)4-3-5-8;1-3-2;1-2/h3-4,9H,5,8H2,1-2H3;3H2,1-2H3;1-2H3/b4-3+,7-6-;;
InChIKeyMLNSPZOKPOLYDS-UGIDVWHNSA-N
XLogP3.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 53.80
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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Related Compounds

(2Z,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
CID 88860175
(2E,4Z)-1-amino-4-methylhexa-2,4-dien-2-ol
CID 88992526
3-(Aminomethyl)cyclohepta-1,3,6-trien-1-ol
CID 89381340
(3E,5E)-8-amino-6-methylocta-1,3,5-trien-3-ol
CID 89381343
(3Z,5E)-8-amino-6-methylocta-1,3,5-triene-3,4-diol
CID 89679060
(3Z,5Z)-4-(1-aminoethyl)hepta-3,5-dien-3-ol
CID 132197045
(2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
CID 137393695
(3Z)-5-(aminomethyl)hexa-1,3,5-trien-2-ol;ethane
CID 141936633
(3Z)-4-(aminomethyl)-2-methylhexa-1,3,5-trien-3-ol;ethane
CID 142547581
(3E)-7-amino-5-methylidenehepta-1,3-dien-3-ol
CID 142872806
(3Z,5E)-7-amino-4-ethenylnona-1,3,5-trien-3-ol
CID 142883688
2-aminoethanol;ethane;(2Z,4Z)-3-methylhexa-2,4-diene
CID 143077499

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane?
The IUPAC name of (2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane (CID 143386956) is (2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane.
What is the SMILES notation for (2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane?
The canonical SMILES for (2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane is C/C(O)=C(C)/C=C/CN.CC.CCC.
What is the InChIKey of (2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane?
The InChIKey is MLNSPZOKPOLYDS-UGIDVWHNSA-N. The full InChI is InChI=1S/C7H13NO.C3H8.C2H6/c1-6(7(2)9)4-3-5-8;1-3-2;1-2/h3-4,9H,5,8H2,1-2H3;3H2,1-2H3;1-2H3/b4-3+,7-6-;;.
What are the key properties of (2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane?
(2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane has a molecular weight of 201.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-amino-3-methylhexa-2,4-dien-2-ol;ethane;propane is sourced from PubChem (CID 143386956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).