(5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one

C14H22O — CID 5367810

IUPAC(5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one
SMILESCCCCC/C=C1/CC2CCC(=O)C2C1
InChIInChI=1S/C14H22O/c1-2-3-4-5-6-11-9-12-7-8-14(15)13(12)10-11/h6,12-13H,2-5,7-10H2,1H3/b11-6-
InChIKeyJCYBWMPFRLCHBY-WDZFZDKYSA-N
MW206.33 g/mol
LogP3.88
Rot. Bonds4

About (5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one

(5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one (PubChem CID 5367810) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one
PubChem CID5367810
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one
SMILESCCCCC/C=C1/CC2CCC(=O)C2C1
InChIInChI=1S/C14H22O/c1-2-3-4-5-6-11-9-12-7-8-14(15)13(12)10-11/h6,12-13H,2-5,7-10H2,1H3/b11-6-
InChIKeyJCYBWMPFRLCHBY-WDZFZDKYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one?
The IUPAC name of (5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one (CID 5367810) is (5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one is CCCCC/C=C1/CC2CCC(=O)C2C1.
What is the InChIKey of (5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one?
The InChIKey is JCYBWMPFRLCHBY-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H22O/c1-2-3-4-5-6-11-9-12-7-8-14(15)13(12)10-11/h6,12-13H,2-5,7-10H2,1H3/b11-6-.
What are the key properties of (5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one?
(5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-hexylidene-2,3,3a,4,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 5367810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).