ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde

C14H24O3 — CID 145170727

IUPACethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
SMILESCC.CCC1=CC2(CCC1(C)C=O)OCCO2
InChIInChI=1S/C12H18O3.C2H6/c1-3-10-8-12(14-6-7-15-12)5-4-11(10,2)9-13;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyVUTQCTUUMKBQDL-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.09
Rot. Bonds2

About ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde

ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde (PubChem CID 145170727) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde.

Molecular Properties

Compound Nameethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
PubChem CID145170727
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
SMILESCC.CCC1=CC2(CCC1(C)C=O)OCCO2
InChIInChI=1S/C12H18O3.C2H6/c1-3-10-8-12(14-6-7-15-12)5-4-11(10,2)9-13;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyVUTQCTUUMKBQDL-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 14974598
7,8-Dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
CID 130025959
(1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde
CID 134895225
8-Ethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
CID 134922899
(8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 134986625
(7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
CID 118179636
spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde
CID 122635452
Methyl 2,3,7-trimethyl-8-propyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate
CID 122635459
1',1'-Dimethylspiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydroindene]-3'a-carbaldehyde
CID 134495929
9,12-Dioxadispiro[4.2.48.25]tetradec-13-en-4-one
CID 10058883
1,4-Dioxadispiro[4.2.58.25]pentadec-6-en-9-one
CID 10059413
1,4-Dioxadispiro[4.2.68.25]hexadec-6-en-9-one
CID 10421620

Frequently Asked Questions

What is the IUPAC name of ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde?
The IUPAC name of ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde (CID 145170727) is ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde.
What is the SMILES notation for ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde?
The canonical SMILES for ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde is CC.CCC1=CC2(CCC1(C)C=O)OCCO2.
What is the InChIKey of ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde?
The InChIKey is VUTQCTUUMKBQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3.C2H6/c1-3-10-8-12(14-6-7-15-12)5-4-11(10,2)9-13;1-2/h8-9H,3-7H2,1-2H3;1-2H3.
What are the key properties of ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde?
ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde has a molecular weight of 240.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde is sourced from PubChem (CID 145170727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).