(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal

C10H14O2 — CID 143085144

IUPAC(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
SMILESC=C/C=C(COC)\C(C=O)=C/C
InChIInChI=1S/C10H14O2/c1-4-6-10(8-12-3)9(5-2)7-11/h4-7H,1,8H2,2-3H3/b9-5-,10-6-
InChIKeyGMTBCCUIIJUNIE-OZDSWYPASA-N
MW166.22 g/mol
LogP1.89
Rot. Bonds5

About (2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal

(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal (PubChem CID 143085144) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal.

Molecular Properties

Compound Name(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
PubChem CID143085144
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
SMILESC=C/C=C(COC)\C(C=O)=C/C
InChIInChI=1S/C10H14O2/c1-4-6-10(8-12-3)9(5-2)7-11/h4-7H,1,8H2,2-3H3/b9-5-,10-6-
InChIKeyGMTBCCUIIJUNIE-OZDSWYPASA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
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,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal?
The IUPAC name of (2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal (CID 143085144) is (2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal.
What is the SMILES notation for (2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal?
The canonical SMILES for (2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal is C=C/C=C(COC)\C(C=O)=C/C.
What is the InChIKey of (2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal?
The InChIKey is GMTBCCUIIJUNIE-OZDSWYPASA-N. The full InChI is InChI=1S/C10H14O2/c1-4-6-10(8-12-3)9(5-2)7-11/h4-7H,1,8H2,2-3H3/b9-5-,10-6-.
What are the key properties of (2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal?
(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal has a molecular weight of 166.22 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal is sourced from PubChem (CID 143085144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).