(2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine

C11H19NO — CID 142156396

IUPAC(2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine
SMILESC/C=C(C=O)\C=C/C=C(C)C.CN
InChIInChI=1S/C10H14O.CH5N/c1-4-10(8-11)7-5-6-9(2)3;1-2/h4-8H,1-3H3;2H2,1H3/b7-5-,10-4+;
InChIKeySWGOUALPLFLXHH-SLJMBTGWSA-N
MW181.28 g/mol
LogP2.23
Rot. Bonds3

About (2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine

(2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine (PubChem CID 142156396) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine
PubChem CID142156396
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine
SMILESC/C=C(C=O)\C=C/C=C(C)C.CN
InChIInChI=1S/C10H14O.CH5N/c1-4-10(8-11)7-5-6-9(2)3;1-2/h4-8H,1-3H3;2H2,1H3/b7-5-,10-4+;
InChIKeySWGOUALPLFLXHH-SLJMBTGWSA-N
XLogP2.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine?
The IUPAC name of (2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine (CID 142156396) is (2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine.
What is the SMILES notation for (2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine?
The canonical SMILES for (2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine is C/C=C(C=O)\C=C/C=C(C)C.CN.
What is the InChIKey of (2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine?
The InChIKey is SWGOUALPLFLXHH-SLJMBTGWSA-N. The full InChI is InChI=1S/C10H14O.CH5N/c1-4-10(8-11)7-5-6-9(2)3;1-2/h4-8H,1-3H3;2H2,1H3/b7-5-,10-4+;.
What are the key properties of (2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine?
(2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine has a molecular weight of 181.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-6-methylhepta-3,5-dienal;methanamine is sourced from PubChem (CID 142156396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).