(2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal

C11H18O2 — CID 130182406

IUPAC(2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal
SMILESCC/C=C(/C=C(\C)C=O)OC(C)C
InChIInChI=1S/C11H18O2/c1-5-6-11(13-9(2)3)7-10(4)8-12/h6-9H,5H2,1-4H3/b10-7+,11-6-
InChIKeyAIBDKYMQZOESSD-SJUGDSPGSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds5

About (2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal

(2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal (PubChem CID 130182406) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal
PubChem CID130182406
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal
SMILESCC/C=C(/C=C(\C)C=O)OC(C)C
InChIInChI=1S/C11H18O2/c1-5-6-11(13-9(2)3)7-10(4)8-12/h6-9H,5H2,1-4H3/b10-7+,11-6-
InChIKeyAIBDKYMQZOESSD-SJUGDSPGSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal?
The IUPAC name of (2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal (CID 130182406) is (2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal?
The canonical SMILES for (2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal is CC/C=C(/C=C(\C)C=O)OC(C)C.
What is the InChIKey of (2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal?
The InChIKey is AIBDKYMQZOESSD-SJUGDSPGSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-6-11(13-9(2)3)7-10(4)8-12/h6-9H,5H2,1-4H3/b10-7+,11-6-.
What are the key properties of (2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal?
(2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal has a molecular weight of 182.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal is sourced from PubChem (CID 130182406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).