methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate

C15H20O3 — CID 44631587

IUPACmethyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate
SMILESCOC(=O)CCC/C=C1\CC2CC=C(C=O)C2C1
InChIInChI=1S/C15H20O3/c1-18-15(17)5-3-2-4-11-8-12-6-7-13(10-16)14(12)9-11/h4,7,10,12,14H,2-3,5-6,8-9H2,1H3/b11-4+
InChIKeyYMGVPTPRBUZRCL-NYYWCZLTSA-N
MW248.32 g/mol
LogP2.81
Rot. Bonds5

About methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate

methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate (PubChem CID 44631587) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate.

Molecular Properties

Compound Namemethyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate
PubChem CID44631587
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate
SMILESCOC(=O)CCC/C=C1\CC2CC=C(C=O)C2C1
InChIInChI=1S/C15H20O3/c1-18-15(17)5-3-2-4-11-8-12-6-7-13(10-16)14(12)9-11/h4,7,10,12,14H,2-3,5-6,8-9H2,1H3/b11-4+
InChIKeyYMGVPTPRBUZRCL-NYYWCZLTSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate?
The IUPAC name of methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate (CID 44631587) is methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate.
What is the SMILES notation for methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate?
The canonical SMILES for methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate is COC(=O)CCC/C=C1\CC2CC=C(C=O)C2C1.
What is the InChIKey of methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate?
The InChIKey is YMGVPTPRBUZRCL-NYYWCZLTSA-N. The full InChI is InChI=1S/C15H20O3/c1-18-15(17)5-3-2-4-11-8-12-6-7-13(10-16)14(12)9-11/h4,7,10,12,14H,2-3,5-6,8-9H2,1H3/b11-4+.
What are the key properties of methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate?
methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate has a molecular weight of 248.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-(6-formyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene)pentanoate is sourced from PubChem (CID 44631587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).