(2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal

C16H24O3 — CID 59934893

IUPAC(2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal
SMILESCC(=C\C=O)/C(C)=C(\C)C1CCCCC12OCCO2
InChIInChI=1S/C16H24O3/c1-12(7-9-17)13(2)14(3)15-6-4-5-8-16(15)18-10-11-19-16/h7,9,15H,4-6,8,10-11H2,1-3H3/b12-7+,14-13+
InChIKeyXSPRRAMTOZFHKY-MZXMXVKLSA-N
MW264.36 g/mol
LogP3.40
Rot. Bonds3

About (2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal

(2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal (PubChem CID 59934893) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal
PubChem CID59934893
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal
SMILESCC(=C\C=O)/C(C)=C(\C)C1CCCCC12OCCO2
InChIInChI=1S/C16H24O3/c1-12(7-9-17)13(2)14(3)15-6-4-5-8-16(15)18-10-11-19-16/h7,9,15H,4-6,8,10-11H2,1-3H3/b12-7+,14-13+
InChIKeyXSPRRAMTOZFHKY-MZXMXVKLSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal?
The IUPAC name of (2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal (CID 59934893) is (2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal?
The canonical SMILES for (2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal is CC(=C\C=O)/C(C)=C(\C)C1CCCCC12OCCO2.
What is the InChIKey of (2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal?
The InChIKey is XSPRRAMTOZFHKY-MZXMXVKLSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(7-9-17)13(2)14(3)15-6-4-5-8-16(15)18-10-11-19-16/h7,9,15H,4-6,8,10-11H2,1-3H3/b12-7+,14-13+.
What are the key properties of (2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal?
(2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal has a molecular weight of 264.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal is sourced from PubChem (CID 59934893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).