ethoxymethyl heptanoate

C10H20O3 — CID 87360717

IUPACethoxymethyl heptanoate
SMILESCCCCCCC(=O)OCOCC
InChIInChI=1S/C10H20O3/c1-3-5-6-7-8-10(11)13-9-12-4-2/h3-9H2,1-2H3
InChIKeyDKFWHYASNVKUOU-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.49
Rot. Bonds8

About ethoxymethyl heptanoate

ethoxymethyl heptanoate (PubChem CID 87360717) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethoxymethyl heptanoate.

Molecular Properties

Compound Nameethoxymethyl heptanoate
PubChem CID87360717
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nameethoxymethyl heptanoate
SMILESCCCCCCC(=O)OCOCC
InChIInChI=1S/C10H20O3/c1-3-5-6-7-8-10(11)13-9-12-4-2/h3-9H2,1-2H3
InChIKeyDKFWHYASNVKUOU-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethoxymethyl heptanoate 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

bis(hexoxymethyl) octanedioate
CID 174461943
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
2-[2-(2-ethoxyethoxy)ethoxy]ethyl hexadecanoate
CID 150033358
octyl 5-ethoxypentanoate
CID 134561600
octyl 18-ethoxyoctadecanoate
CID 88843598
octyl 6-ethoxyhexanoate
CID 134561594
10-O-(2-ethoxyethyl) 1-O-hexyl decanedioate
CID 91739044
ethoxyethane;2-hydroxyethyl dodecanoate
CID 87130982

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl heptanoate?
The IUPAC name of ethoxymethyl heptanoate (CID 87360717) is ethoxymethyl heptanoate.
What is the SMILES notation for ethoxymethyl heptanoate?
The canonical SMILES for ethoxymethyl heptanoate is CCCCCCC(=O)OCOCC.
What is the InChIKey of ethoxymethyl heptanoate?
The InChIKey is DKFWHYASNVKUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-3-5-6-7-8-10(11)13-9-12-4-2/h3-9H2,1-2H3.
What are the key properties of ethoxymethyl heptanoate?
ethoxymethyl heptanoate has a molecular weight of 188.27 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl heptanoate is sourced from PubChem (CID 87360717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).