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

C14H20O3 — CID 20719982

IUPAC(2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal
SMILESCC1(/C=C/C=C/C=O)CCCCC12OCCO2
InChIInChI=1S/C14H20O3/c1-13(7-3-2-6-10-15)8-4-5-9-14(13)16-11-12-17-14/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3/b6-2+,7-3+
InChIKeyPEMGVGCKBNLSBP-YPCIICBESA-N
MW236.31 g/mol
LogP2.62
Rot. Bonds3

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

(2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal (PubChem CID 20719982) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal
PubChem CID20719982
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal
SMILESCC1(/C=C/C=C/C=O)CCCCC12OCCO2
InChIInChI=1S/C14H20O3/c1-13(7-3-2-6-10-15)8-4-5-9-14(13)16-11-12-17-14/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3/b6-2+,7-3+
InChIKeyPEMGVGCKBNLSBP-YPCIICBESA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.62
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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Related Compounds

4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 139249586
(E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal
CID 15324223
(2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal
CID 20719937
(E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal
CID 20719972
(2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)-3,4-dimethylhexa-2,4-dienal
CID 59934893
(E)-3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]prop-2-enal
CID 140430485
(2E,4E)-5-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]penta-2,4-dienal
CID 140430497
(2E,4E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal
CID 141928408
(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal
CID 141928411
(E)-3-[(11S)-11-methyl-1,5-dioxaspiro[5.5]undecan-11-yl]prop-2-enal
CID 141928412
(E)-3-[(6R)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]prop-2-enal
CID 10656057
(6R)-6-methyl-6-[(1E)-4-methylpenta-1,3-dienyl]-1,4-dioxaspiro[4.5]decane
CID 10776217

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal?
The IUPAC name of (2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal (CID 20719982) is (2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal is CC1(/C=C/C=C/C=O)CCCCC12OCCO2.
What is the InChIKey of (2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal?
The InChIKey is PEMGVGCKBNLSBP-YPCIICBESA-N. The full InChI is InChI=1S/C14H20O3/c1-13(7-3-2-6-10-15)8-4-5-9-14(13)16-11-12-17-14/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3/b6-2+,7-3+.
What are the key properties of (2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal?
(2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal has a molecular weight of 236.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal is sourced from PubChem (CID 20719982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).