ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate

C15H24O2 — CID 13134623

IUPACethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate
SMILESCCOC(=O)CCCCC1=CC2CCCC2C1
InChIInChI=1S/C15H24O2/c1-2-17-15(16)9-4-3-6-12-10-13-7-5-8-14(13)11-12/h10,13-14H,2-9,11H2,1H3
InChIKeyLTCURSZTWSXJGJ-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.86
Rot. Bonds6

About ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate

ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate (PubChem CID 13134623) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate
PubChem CID13134623
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nameethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate
SMILESCCOC(=O)CCCCC1=CC2CCCC2C1
InChIInChI=1S/C15H24O2/c1-2-17-15(16)9-4-3-6-12-10-13-7-5-8-14(13)11-12/h10,13-14H,2-9,11H2,1H3
InChIKeyLTCURSZTWSXJGJ-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 88665088
diethyl hexanedioate
CID 160747628
ethyl 5-[4-(2-cyclopropylethyl)phenyl]pentanoate
CID 162013129
ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate
CID 98354701
diethyl icosanedioate
CID 5058538
ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate
CID 158160937
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 78989273
6-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl hexanedioate
CID 155066194
ethyl 6-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]hexanoate
CID 114339082
ethyl 8-cyclohexyl-8-oxooctanoate
CID 24727431
ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate
CID 15437664
ethyl 5-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)pentanoate
CID 57146036

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate?
The IUPAC name of ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate (CID 13134623) is ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate.
What is the SMILES notation for ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate?
The canonical SMILES for ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate is CCOC(=O)CCCCC1=CC2CCCC2C1.
What is the InChIKey of ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate?
The InChIKey is LTCURSZTWSXJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-2-17-15(16)9-4-3-6-12-10-13-7-5-8-14(13)11-12/h10,13-14H,2-9,11H2,1H3.
What are the key properties of ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate?
ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate has a molecular weight of 236.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate is sourced from PubChem (CID 13134623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).