(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane

C11H21NO2 — CID 142423701

IUPAC(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane
SMILESC=C(/C=C(/OC)C(=C)CN)OC.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-7(6-10)9(12-4)5-8(2)11-3;1-2/h5H,1-2,6,10H2,3-4H3;1-2H3/b9-5+;
InChIKeyUWTMNUYEVVXHRE-SZKNIZGXSA-N
MW199.29 g/mol
LogP2.22
Rot. Bonds5

About (3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane

(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane (PubChem CID 142423701) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane.

Molecular Properties

Compound Name(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane
PubChem CID142423701
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane
SMILESC=C(/C=C(/OC)C(=C)CN)OC.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-7(6-10)9(12-4)5-8(2)11-3;1-2/h5H,1-2,6,10H2,3-4H3;1-2H3/b9-5+;
InChIKeyUWTMNUYEVVXHRE-SZKNIZGXSA-N
XLogP2.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,4-dimethoxy-5-methylidenehepta-1,3-diene
CID 123258138
(2Z,3E)-2-ethylidene-3,5-dimethoxyhexa-3,5-dien-1-amine
CID 176960819
2,4-dimethoxypenta-1,3-diene
CID 90861204
(3E)-4,5-dimethoxyhexa-1,3,5-trien-2-amine
CID 143245209
(3Z)-2-methoxy-4-(1-methoxyethenyl)hepta-1,3-diene
CID 142585808
(3E)-2,3-difluoro-5-methoxyhexa-1,3,5-triene
CID 145066149
(3E)-4-fluoro-2-methoxyhexa-1,3,5-triene
CID 143875376
ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene
CID 143447893
4-methoxy-2-methylpenta-2,4-dienal
CID 123705990
N-[(2Z)-4-methoxypenta-2,4-dien-2-yl]methanimine
CID 156714992
(3E)-5-fluoro-3-methoxyhexa-1,3,5-trien-2-amine
CID 146382961
(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane
CID 144678723

Frequently Asked Questions

What is the IUPAC name of (3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane?
The IUPAC name of (3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane (CID 142423701) is (3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane.
What is the SMILES notation for (3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane?
The canonical SMILES for (3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane is C=C(/C=C(/OC)C(=C)CN)OC.CC.
What is the InChIKey of (3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane?
The InChIKey is UWTMNUYEVVXHRE-SZKNIZGXSA-N. The full InChI is InChI=1S/C9H15NO2.C2H6/c1-7(6-10)9(12-4)5-8(2)11-3;1-2/h5H,1-2,6,10H2,3-4H3;1-2H3/b9-5+;.
What are the key properties of (3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane?
(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane has a molecular weight of 199.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane is sourced from PubChem (CID 142423701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).