1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene

C12H20O4 — CID 178107409

IUPAC1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene
SMILESC=CC.O=C(O)C1CCCCC12OCCO2
InChIInChI=1S/C9H14O4.C3H6/c10-8(11)7-3-1-2-4-9(7)12-5-6-13-9;1-3-2/h7H,1-6H2,(H,10,11);3H,1H2,2H3
InChIKeyYEUHRZPZOVHMKP-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.20
Rot. Bonds1

About 1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene

1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene (PubChem CID 178107409) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene
PubChem CID178107409
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene
SMILESC=CC.O=C(O)C1CCCCC12OCCO2
InChIInChI=1S/C9H14O4.C3H6/c10-8(11)7-3-1-2-4-9(7)12-5-6-13-9;1-3-2/h7H,1-6H2,(H,10,11);3H,1H2,2H3
InChIKeyYEUHRZPZOVHMKP-UHFFFAOYSA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dioxaspiro[4.5]decane-6-carboxylic acid
CID 322629
Ethyl 1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 336004
Methyl 1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 12869104
6-(Methoxymethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
CID 132210523
Ethyl 1,4-dioxaspiro[4.5]decane-6-carboxylate;prop-1-ene
CID 171648820
(6S)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene
CID 178106283
Methyl 1,4-dioxaspiro[4.5]decane-6-carboxylate;prop-1-ene
CID 178106465
(6R)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
CID 178107253
(6R)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
CID 92145229
(6S)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
CID 92262390
methyl (6R)-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 124559628
methyl (6S)-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 124559629

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene?
The IUPAC name of 1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene (CID 178107409) is 1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene?
The canonical SMILES for 1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene is C=CC.O=C(O)C1CCCCC12OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene?
The InChIKey is YEUHRZPZOVHMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.C3H6/c10-8(11)7-3-1-2-4-9(7)12-5-6-13-9;1-3-2/h7H,1-6H2,(H,10,11);3H,1H2,2H3.
What are the key properties of 1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene?
1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene has a molecular weight of 228.29 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decane-6-carboxylic acid;prop-1-ene is sourced from PubChem (CID 178107409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).