ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C14H23IO4 — CID 90037562

IUPACethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(CCCI)CCC2(CC1)OCCO2
InChIInChI=1S/C14H23IO4/c1-2-17-12(16)13(4-3-9-15)5-7-14(8-6-13)18-10-11-19-14/h2-11H2,1H3
InChIKeyVIQQMICRQVTMAB-UHFFFAOYSA-N
MW382.24 g/mol
LogP3.07
Rot. Bonds5

About ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 90037562) has the molecular formula C14H23IO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID90037562
Molecular FormulaC14H23IO4
Molecular Weight382.24 g/mol
Exact Mass382.06
IUPAC Nameethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(CCCI)CCC2(CC1)OCCO2
InChIInChI=1S/C14H23IO4/c1-2-17-12(16)13(4-3-9-15)5-7-14(8-6-13)18-10-11-19-14/h2-11H2,1H3
InChIKeyVIQQMICRQVTMAB-UHFFFAOYSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-(methoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 121279376
ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 139451395
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 130300290
ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
CID 22954338
ethyl 8-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 171935283
4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid
CID 18536484
lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol
CID 158254956

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 90037562) is ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(CCCI)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is VIQQMICRQVTMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IO4/c1-2-17-12(16)13(4-3-9-15)5-7-14(8-6-13)18-10-11-19-14/h2-11H2,1H3.
What are the key properties of ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 382.24 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 90037562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).