2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal

C12H16O4 — CID 23649495

IUPAC2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal
SMILESC=C(C=O)C1(C)CC2(CCC1=O)OCCO2
InChIInChI=1S/C12H16O4/c1-9(7-13)11(2)8-12(4-3-10(11)14)15-5-6-16-12/h7H,1,3-6,8H2,2H3
InChIKeyRAHHKDRONCBLOQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.24
Rot. Bonds2

About 2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal

2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal (PubChem CID 23649495) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal.

Molecular Properties

Compound Name2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal
PubChem CID23649495
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal
SMILESC=C(C=O)C1(C)CC2(CCC1=O)OCCO2
InChIInChI=1S/C12H16O4/c1-9(7-13)11(2)8-12(4-3-10(11)14)15-5-6-16-12/h7H,1,3-6,8H2,2H3
InChIKeyRAHHKDRONCBLOQ-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal?
The IUPAC name of 2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal (CID 23649495) is 2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal.
What is the SMILES notation for 2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal?
The canonical SMILES for 2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal is C=C(C=O)C1(C)CC2(CCC1=O)OCCO2.
What is the InChIKey of 2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal?
The InChIKey is RAHHKDRONCBLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(7-13)11(2)8-12(4-3-10(11)14)15-5-6-16-12/h7H,1,3-6,8H2,2H3.
What are the key properties of 2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal?
2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal has a molecular weight of 224.26 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)prop-2-enal is sourced from PubChem (CID 23649495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).