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

C24H54N2O2 — CID 167520300

IUPACethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC.CC.CC.CC.CC(=O)N1CCC2(CC1)CN(CCCC(C)C)CCO2
InChIInChI=1S/C16H30N2O2.4C2H6/c1-14(2)5-4-8-17-11-12-20-16(13-17)6-9-18(10-7-16)15(3)19;4*1-2/h14H,4-13H2,1-3H3;4*1-2H3
InChIKeyVZZPTJCJWJYQAG-UHFFFAOYSA-N
MW402.71 g/mol
LogP6.24
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 167520300) has the molecular formula C24H54N2O2 and a molecular weight of 402.71 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 CID167520300
Molecular FormulaC24H54N2O2
Molecular Weight402.71 g/mol
Exact Mass402.42
IUPAC Nameethane;1-[4-(4-methylpentyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC.CC.CC.CC.CC(=O)N1CCC2(CC1)CN(CCCC(C)C)CCO2
InChIInChI=1S/C16H30N2O2.4C2H6/c1-14(2)5-4-8-17-11-12-20-16(13-17)6-9-18(10-7-16)15(3)19;4*1-2/h14H,4-13H2,1-3H3;4*1-2H3
InChIKeyVZZPTJCJWJYQAG-UHFFFAOYSA-N
XLogP6.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 56.24
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 167520300) 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.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 VZZPTJCJWJYQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.4C2H6/c1-14(2)5-4-8-17-11-12-20-16(13-17)6-9-18(10-7-16)15(3)19;4*1-2/h14H,4-13H2,1-3H3;4*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 402.71 g/mol, XLogP of 6.24, 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 167520300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).