1-O-methyl 4-O-nonyl but-2-ynedioate

C14H22O4 — CID 87458511

IUPAC1-O-methyl 4-O-nonyl but-2-ynedioate
SMILESCCCCCCCCCOC(=O)C#CC(=O)OC
InChIInChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-12-18-14(16)11-10-13(15)17-2/h3-9,12H2,1-2H3
InChIKeyPMBBDFSIFCOECN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.46
Rot. Bonds8

About 1-O-methyl 4-O-nonyl but-2-ynedioate

1-O-methyl 4-O-nonyl but-2-ynedioate (PubChem CID 87458511) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-O-methyl 4-O-nonyl but-2-ynedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-nonyl but-2-ynedioate
PubChem CID87458511
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-O-methyl 4-O-nonyl but-2-ynedioate
SMILESCCCCCCCCCOC(=O)C#CC(=O)OC
InChIInChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-12-18-14(16)11-10-13(15)17-2/h3-9,12H2,1-2H3
InChIKeyPMBBDFSIFCOECN-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-pentyl but-2-ynedioate
CID 87458467
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
azane;methyl tetradecyl carbonate
CID 118914581
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
ditridecyl oxalate
CID 18377796
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dioctyl propanedioate;titanium
CID 174779164
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
methyl N-hexoxycarbonylcarbamate
CID 153299552

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-nonyl but-2-ynedioate?
The IUPAC name of 1-O-methyl 4-O-nonyl but-2-ynedioate (CID 87458511) is 1-O-methyl 4-O-nonyl but-2-ynedioate.
What is the SMILES notation for 1-O-methyl 4-O-nonyl but-2-ynedioate?
The canonical SMILES for 1-O-methyl 4-O-nonyl but-2-ynedioate is CCCCCCCCCOC(=O)C#CC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-nonyl but-2-ynedioate?
The InChIKey is PMBBDFSIFCOECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-12-18-14(16)11-10-13(15)17-2/h3-9,12H2,1-2H3.
What are the key properties of 1-O-methyl 4-O-nonyl but-2-ynedioate?
1-O-methyl 4-O-nonyl but-2-ynedioate has a molecular weight of 254.33 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-nonyl but-2-ynedioate is sourced from PubChem (CID 87458511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).