6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

C13H20O2 — CID 19782746

IUPAC6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESO=C1CC2CC=C(CCCCCO)C2C1
InChIInChI=1S/C13H20O2/c14-7-3-1-2-4-10-5-6-11-8-12(15)9-13(10)11/h5,11,13-14H,1-4,6-9H2
InChIKeyMPHUGOWNICIDNB-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.46
Rot. Bonds5

About 6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 19782746) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
PubChem CID19782746
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESO=C1CC2CC=C(CCCCCO)C2C1
InChIInChI=1S/C13H20O2/c14-7-3-1-2-4-10-5-6-11-8-12(15)9-13(10)11/h5,11,13-14H,1-4,6-9H2
InChIKeyMPHUGOWNICIDNB-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.46
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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Related Compounds

Isolitseane B
CID 5279292
(2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(5-methyl-1-methylene-hex-4-enyl)cyclopentanone
CID 5279291
(1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one
CID 127042786
5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 155515028
6-(7-Hydroxy-6-methylheptan-2-yl)-3-methylcyclohex-2-en-1-one
CID 10988344
(2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one
CID 163091198
(6R)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one
CID 163094915
(6R)-6-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one
CID 163094916
1-Bicyclo[2.2.1]hept-5-en-2-yl-2-hydroxyethanone
CID 362194
2-(2-Pentenyl)-3-(2-hydroxyethyl)cyclopentanone
CID 25190958
7-Hydroxymethylbicyclo[3.2.0]hept-6-en-2-one
CID 85898257
5,5-Bis(hydroxymethyl)-1,4,6,6a-tetrahydropentalen-2-one
CID 102574521

Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (CID 19782746) is 6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is O=C1CC2CC=C(CCCCCO)C2C1.
What is the InChIKey of 6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is MPHUGOWNICIDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c14-7-3-1-2-4-10-5-6-11-8-12(15)9-13(10)11/h5,11,13-14H,1-4,6-9H2.
What are the key properties of 6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 19782746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).