octan-3-yl 2-(methoxymethylidene)butanoate

C14H26O3 — CID 174929674

IUPACoctan-3-yl 2-(methoxymethylidene)butanoate
SMILESCCCCCC(CC)OC(=O)C(=COC)CC
InChIInChI=1S/C14H26O3/c1-5-8-9-10-13(7-3)17-14(15)12(6-2)11-16-4/h11,13H,5-10H2,1-4H3
InChIKeyZYPVBMHHTJPAIT-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.83
Rot. Bonds9

About octan-3-yl 2-(methoxymethylidene)butanoate

octan-3-yl 2-(methoxymethylidene)butanoate (PubChem CID 174929674) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is octan-3-yl 2-(methoxymethylidene)butanoate.

Molecular Properties

Compound Nameoctan-3-yl 2-(methoxymethylidene)butanoate
PubChem CID174929674
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameoctan-3-yl 2-(methoxymethylidene)butanoate
SMILESCCCCCC(CC)OC(=O)C(=COC)CC
InChIInChI=1S/C14H26O3/c1-5-8-9-10-13(7-3)17-14(15)12(6-2)11-16-4/h11,13H,5-10H2,1-4H3
InChIKeyZYPVBMHHTJPAIT-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octan-3-yl 2-fluoroprop-2-enoate
CID 177306733
heptan-3-yl 2-methylidenebutanoate
CID 156770774
dioctan-3-yl butanedioate
CID 22101652
henicosan-3-yl hydrogen carbonate
CID 87300438
[(3S)-nonan-3-yl] acetate
CID 76967958
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
dodecan-3-yl prop-2-enoate
CID 543279
octan-3-yl octan-3-yloxycarbonyloxyperoxy carbonate
CID 91552183
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-(methoxymethylidene)butanoate?
The IUPAC name of octan-3-yl 2-(methoxymethylidene)butanoate (CID 174929674) is octan-3-yl 2-(methoxymethylidene)butanoate.
What is the SMILES notation for octan-3-yl 2-(methoxymethylidene)butanoate?
The canonical SMILES for octan-3-yl 2-(methoxymethylidene)butanoate is CCCCCC(CC)OC(=O)C(=COC)CC.
What is the InChIKey of octan-3-yl 2-(methoxymethylidene)butanoate?
The InChIKey is ZYPVBMHHTJPAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-8-9-10-13(7-3)17-14(15)12(6-2)11-16-4/h11,13H,5-10H2,1-4H3.
What are the key properties of octan-3-yl 2-(methoxymethylidene)butanoate?
octan-3-yl 2-(methoxymethylidene)butanoate has a molecular weight of 242.36 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-(methoxymethylidene)butanoate is sourced from PubChem (CID 174929674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).