ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine

C13H25NO — CID 145130178

IUPACethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine
SMILESC/C=C(C(=C/C)\OC)/C1CC1CN.CC
InChIInChI=1S/C11H19NO.C2H6/c1-4-9(11(5-2)13-3)10-6-8(10)7-12;1-2/h4-5,8,10H,6-7,12H2,1-3H3;1-2H3/b9-4-,11-5+;
InChIKeyXEDCVEIAWIWPHN-ZYOGKNIWSA-N
MW211.35 g/mol
LogP3.10
Rot. Bonds4

About ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine

ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine (PubChem CID 145130178) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine.

Molecular Properties

Compound Nameethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine
PubChem CID145130178
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Nameethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine
SMILESC/C=C(C(=C/C)\OC)/C1CC1CN.CC
InChIInChI=1S/C11H19NO.C2H6/c1-4-9(11(5-2)13-3)10-6-8(10)7-12;1-2/h4-5,8,10H,6-7,12H2,1-3H3;1-2H3/b9-4-,11-5+;
InChIKeyXEDCVEIAWIWPHN-ZYOGKNIWSA-N
XLogP3.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine?
The IUPAC name of ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine (CID 145130178) is ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine.
What is the SMILES notation for ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine?
The canonical SMILES for ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine is C/C=C(C(=C/C)\OC)/C1CC1CN.CC.
What is the InChIKey of ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine?
The InChIKey is XEDCVEIAWIWPHN-ZYOGKNIWSA-N. The full InChI is InChI=1S/C11H19NO.C2H6/c1-4-9(11(5-2)13-3)10-6-8(10)7-12;1-2/h4-5,8,10H,6-7,12H2,1-3H3;1-2H3/b9-4-,11-5+;.
What are the key properties of ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine?
ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine has a molecular weight of 211.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]cyclopropyl]methanamine is sourced from PubChem (CID 145130178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).