5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C17H26O3 — CID 57114894

IUPAC5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCC(C)C(O)C=CC1C(O)CC2CC(=O)CC21
InChIInChI=1S/C17H26O3/c1-3-4-5-11(2)16(19)7-6-14-15-10-13(18)8-12(15)9-17(14)20/h3,6-7,11-12,14-17,19-20H,1,4-5,8-10H2,2H3
InChIKeyAUZPALLCCAZPKV-UHFFFAOYSA-N
MW278.39 g/mol
LogP2.48
Rot. Bonds6

About 5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 57114894) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID57114894
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCC(C)C(O)C=CC1C(O)CC2CC(=O)CC21
InChIInChI=1S/C17H26O3/c1-3-4-5-11(2)16(19)7-6-14-15-10-13(18)8-12(15)9-17(14)20/h3,6-7,11-12,14-17,19-20H,1,4-5,8-10H2,2H3
InChIKeyAUZPALLCCAZPKV-UHFFFAOYSA-N
XLogP2.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of 5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 57114894) is 5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for 5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for 5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CCCC(C)C(O)C=CC1C(O)CC2CC(=O)CC21.
What is the InChIKey of 5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is AUZPALLCCAZPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-11(2)16(19)7-6-14-15-10-13(18)8-12(15)9-17(14)20/h3,6-7,11-12,14-17,19-20H,1,4-5,8-10H2,2H3.
What are the key properties of 5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 278.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 57114894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).