ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone

C20H42N2O2 — CID 171540064

IUPACethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC.CC.CC(=O)N1CCC2(CC1)CN(CCCC(C)C)CCO2
InChIInChI=1S/C16H30N2O2.2C2H6/c1-14(2)5-4-8-17-11-12-20-16(13-17)6-9-18(10-7-16)15(3)19;2*1-2/h14H,4-13H2,1-3H3;2*1-2H3
InChIKeyTVAFLMZMNPHXQA-UHFFFAOYSA-N
MW342.57 g/mol
LogP4.19
Rot. Bonds4

About ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone

ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 171540064) has the molecular formula C20H42N2O2 and a molecular weight of 342.57 g/mol. Its IUPAC name is ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
PubChem CID171540064
Molecular FormulaC20H42N2O2
Molecular Weight342.57 g/mol
Exact Mass342.32
IUPAC Nameethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC.CC.CC(=O)N1CCC2(CC1)CN(CCCC(C)C)CCO2
InChIInChI=1S/C16H30N2O2.2C2H6/c1-14(2)5-4-8-17-11-12-20-16(13-17)6-9-18(10-7-16)15(3)19;2*1-2/h14H,4-13H2,1-3H3;2*1-2H3
InChIKeyTVAFLMZMNPHXQA-UHFFFAOYSA-N
XLogP4.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone (CID 171540064) is ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone is CC.CC.CC(=O)N1CCC2(CC1)CN(CCCC(C)C)CCO2.
What is the InChIKey of ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is TVAFLMZMNPHXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.2C2H6/c1-14(2)5-4-8-17-11-12-20-16(13-17)6-9-18(10-7-16)15(3)19;2*1-2/h14H,4-13H2,1-3H3;2*1-2H3.
What are the key properties of ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 342.57 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 171540064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).