5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

C12H20O — CID 71336497

IUPAC5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
SMILESCCCC=C1CC2CC(O)CC2C1
InChIInChI=1S/C12H20O/c1-2-3-4-9-5-10-7-12(13)8-11(10)6-9/h4,10-13H,2-3,5-8H2,1H3/b9-4-
InChIKeyLIGHAXJPYIUVMK-WTKPLQERSA-N
MW180.29 g/mol
LogP2.89
Rot. Bonds2

About 5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol (PubChem CID 71336497) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
PubChem CID71336497
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
SMILESCCCC=C1CC2CC(O)CC2C1
InChIInChI=1S/C12H20O/c1-2-3-4-9-5-10-7-12(13)8-11(10)6-9/h4,10-13H,2-3,5-8H2,1H3/b9-4-
InChIKeyLIGHAXJPYIUVMK-WTKPLQERSA-N
XLogP2.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The IUPAC name of 5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol (CID 71336497) is 5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol.
What is the SMILES notation for 5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The canonical SMILES for 5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol is CCCC=C1CC2CC(O)CC2C1.
What is the InChIKey of 5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The InChIKey is LIGHAXJPYIUVMK-WTKPLQERSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-4-9-5-10-7-12(13)8-11(10)6-9/h4,10-13H,2-3,5-8H2,1H3/b9-4-.
What are the key properties of 5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol has a molecular weight of 180.29 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol is sourced from PubChem (CID 71336497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).