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

C10H14O4 — CID 87458467

IUPAC1-O-methyl 4-O-pentyl but-2-ynedioate
SMILESCCCCCOC(=O)C#CC(=O)OC
InChIInChI=1S/C10H14O4/c1-3-4-5-8-14-10(12)7-6-9(11)13-2/h3-5,8H2,1-2H3
InChIKeyIXRPEILTMHSINE-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.90
Rot. Bonds4

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

1-O-methyl 4-O-pentyl but-2-ynedioate (PubChem CID 87458467) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-O-methyl 4-O-pentyl but-2-ynedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-pentyl but-2-ynedioate
PubChem CID87458467
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name1-O-methyl 4-O-pentyl but-2-ynedioate
SMILESCCCCCOC(=O)C#CC(=O)OC
InChIInChI=1S/C10H14O4/c1-3-4-5-8-14-10(12)7-6-9(11)13-2/h3-5,8H2,1-2H3
InChIKeyIXRPEILTMHSINE-UHFFFAOYSA-N
XLogP0.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.90
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-nonyl but-2-ynedioate
CID 87458511
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
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
bis(5-methylhexyl) but-2-ynedioate
CID 88925532
butyl pentyl carbonate
CID 545576
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
ditridecyl oxalate
CID 18377796
dioctyl propanedioate;titanium
CID 174779164

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-pentyl but-2-ynedioate?
The IUPAC name of 1-O-methyl 4-O-pentyl but-2-ynedioate (CID 87458467) is 1-O-methyl 4-O-pentyl but-2-ynedioate.
What is the SMILES notation for 1-O-methyl 4-O-pentyl but-2-ynedioate?
The canonical SMILES for 1-O-methyl 4-O-pentyl but-2-ynedioate is CCCCCOC(=O)C#CC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-pentyl but-2-ynedioate?
The InChIKey is IXRPEILTMHSINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-4-5-8-14-10(12)7-6-9(11)13-2/h3-5,8H2,1-2H3.
What are the key properties of 1-O-methyl 4-O-pentyl but-2-ynedioate?
1-O-methyl 4-O-pentyl but-2-ynedioate has a molecular weight of 198.22 g/mol, XLogP of 0.90, 4 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-pentyl but-2-ynedioate is sourced from PubChem (CID 87458467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).