1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate

C21H28O4 — CID 91733642

IUPAC1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate
SMILESCCC#CC(CC(C)C)OC(=O)c1cccc(C(=O)OCCCC)c1
InChIInChI=1S/C21H28O4/c1-5-7-12-19(14-16(3)4)25-21(23)18-11-9-10-17(15-18)20(22)24-13-8-6-2/h9-11,15-16,19H,5-6,8,13-14H2,1-4H3
InChIKeyZIVYAAJIMXNBNS-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.63
Rot. Bonds8

About 1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate

1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate (PubChem CID 91733642) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate
PubChem CID91733642
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate
SMILESCCC#CC(CC(C)C)OC(=O)c1cccc(C(=O)OCCCC)c1
InChIInChI=1S/C21H28O4/c1-5-7-12-19(14-16(3)4)25-21(23)18-11-9-10-17(15-18)20(22)24-13-8-6-2/h9-11,15-16,19H,5-6,8,13-14H2,1-4H3
InChIKeyZIVYAAJIMXNBNS-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737143
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779
butyl 3-carbamoylbenzoate
CID 112725414
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
(111C)butyl benzoate
CID 11994383
butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19167960
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720765

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate (CID 91733642) is 1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate is CCC#CC(CC(C)C)OC(=O)c1cccc(C(=O)OCCCC)c1.
What is the InChIKey of 1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate?
The InChIKey is ZIVYAAJIMXNBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-5-7-12-19(14-16(3)4)25-21(23)18-11-9-10-17(15-18)20(22)24-13-8-6-2/h9-11,15-16,19H,5-6,8,13-14H2,1-4H3.
What are the key properties of 1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate?
1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91733642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).