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

C9H14O — CID 556441

IUPAC5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=C1CC2CCC(O)C2C1
InChIInChI=1S/C9H14O/c1-6-4-7-2-3-9(10)8(7)5-6/h7-10H,1-5H2
InChIKeyBSILWOMAWZFGCM-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.72
Rot. Bonds

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

5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol (PubChem CID 556441) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol
PubChem CID556441
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=C1CC2CCC(O)C2C1
InChIInChI=1S/C9H14O/c1-6-4-7-2-3-9(10)8(7)5-6/h7-10H,1-5H2
InChIKeyBSILWOMAWZFGCM-UHFFFAOYSA-N
XLogP1.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.72
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-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol?
The IUPAC name of 5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol (CID 556441) is 5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol.
What is the SMILES notation for 5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol?
The canonical SMILES for 5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol is C=C1CC2CCC(O)C2C1.
What is the InChIKey of 5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol?
The InChIKey is BSILWOMAWZFGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-6-4-7-2-3-9(10)8(7)5-6/h7-10H,1-5H2.
What are the key properties of 5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol?
5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol has a molecular weight of 138.21 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-ol is sourced from PubChem (CID 556441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).