(E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal

C12H18O3 — CID 20719972

IUPAC(E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal
SMILESCC1(/C=C/C=O)CCCCC12OCCO2
InChIInChI=1S/C12H18O3/c1-11(6-4-8-13)5-2-3-7-12(11)14-9-10-15-12/h4,6,8H,2-3,5,7,9-10H2,1H3/b6-4+
InChIKeyURQZGCQZXOBHLB-GQCTYLIASA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About (E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal

(E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal (PubChem CID 20719972) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal
PubChem CID20719972
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal
SMILESCC1(/C=C/C=O)CCCCC12OCCO2
InChIInChI=1S/C12H18O3/c1-11(6-4-8-13)5-2-3-7-12(11)14-9-10-15-12/h4,6,8H,2-3,5,7,9-10H2,1H3/b6-4+
InChIKeyURQZGCQZXOBHLB-GQCTYLIASA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
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'}

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Related Compounds

2-[2-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde
CID 75079306
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
(E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal
CID 20719936
(2E,4E)-5-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)penta-2,4-dienal
CID 20719982
(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 (E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal?
The IUPAC name of (E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal (CID 20719972) is (E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal?
The canonical SMILES for (E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal is CC1(/C=C/C=O)CCCCC12OCCO2.
What is the InChIKey of (E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal?
The InChIKey is URQZGCQZXOBHLB-GQCTYLIASA-N. The full InChI is InChI=1S/C12H18O3/c1-11(6-4-8-13)5-2-3-7-12(11)14-9-10-15-12/h4,6,8H,2-3,5,7,9-10H2,1H3/b6-4+.
What are the key properties of (E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal?
(E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal has a molecular weight of 210.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methyl-1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enal is sourced from PubChem (CID 20719972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).