methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate

C18H28O4S — CID 10735941

IUPACmethyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate
SMILESCOC(=O)CCCCCCCCc1ccc(CCC(=O)OC)s1
InChIInChI=1S/C18H28O4S/c1-21-17(19)10-8-6-4-3-5-7-9-15-11-12-16(23-15)13-14-18(20)22-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyRKJBFVQTXURLOI-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.30
Rot. Bonds12

About methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate

methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate (PubChem CID 10735941) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate.

Molecular Properties

Compound Namemethyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate
PubChem CID10735941
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Namemethyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate
SMILESCOC(=O)CCCCCCCCc1ccc(CCC(=O)OC)s1
InChIInChI=1S/C18H28O4S/c1-21-17(19)10-8-6-4-3-5-7-9-15-11-12-16(23-15)13-14-18(20)22-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyRKJBFVQTXURLOI-UHFFFAOYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate?
The IUPAC name of methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate (CID 10735941) is methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate.
What is the SMILES notation for methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate?
The canonical SMILES for methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate is COC(=O)CCCCCCCCc1ccc(CCC(=O)OC)s1.
What is the InChIKey of methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate?
The InChIKey is RKJBFVQTXURLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S/c1-21-17(19)10-8-6-4-3-5-7-9-15-11-12-16(23-15)13-14-18(20)22-2/h11-12H,3-10,13-14H2,1-2H3.
What are the key properties of methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate?
methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate has a molecular weight of 340.49 g/mol, XLogP of 4.30, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate is sourced from PubChem (CID 10735941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).