(6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one

C16H23NO2 — CID 173479801

IUPAC(6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one
SMILESO=C1C2=CC/C=C\CC=C2CN1CCCCCCO
InChIInChI=1S/C16H23NO2/c18-12-8-4-3-7-11-17-13-14-9-5-1-2-6-10-15(14)16(17)19/h1-2,9-10,18H,3-8,11-13H2/b2-1-,14-9?,15-10?
InChIKeyZZRZCBQRTAHXMF-CRGYQACMSA-N
MW261.36 g/mol
LogP2.58
Rot. Bonds6

About (6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one

(6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one (PubChem CID 173479801) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one.

Molecular Properties

Compound Name(6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one
PubChem CID173479801
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one
SMILESO=C1C2=CC/C=C\CC=C2CN1CCCCCCO
InChIInChI=1S/C16H23NO2/c18-12-8-4-3-7-11-17-13-14-9-5-1-2-6-10-15(14)16(17)19/h1-2,9-10,18H,3-8,11-13H2/b2-1-,14-9?,15-10?
InChIKeyZZRZCBQRTAHXMF-CRGYQACMSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one?
The IUPAC name of (6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one (CID 173479801) is (6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one.
What is the SMILES notation for (6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one?
The canonical SMILES for (6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one is O=C1C2=CC/C=C\CC=C2CN1CCCCCCO.
What is the InChIKey of (6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one?
The InChIKey is ZZRZCBQRTAHXMF-CRGYQACMSA-N. The full InChI is InChI=1S/C16H23NO2/c18-12-8-4-3-7-11-17-13-14-9-5-1-2-6-10-15(14)16(17)19/h1-2,9-10,18H,3-8,11-13H2/b2-1-,14-9?,15-10?.
What are the key properties of (6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one?
(6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one has a molecular weight of 261.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-(6-hydroxyhexyl)-5,8-dihydro-1H-cycloocta[c]pyrrol-3-one is sourced from PubChem (CID 173479801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).