3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid

C14H24O4 — CID 54539323

IUPAC3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(CC(C)C)CC(C)C
InChIInChI=1S/C14H24O4/c1-9(2)6-12(7-10(3)4)18-14(17)11(5)8-13(15)16/h9-10,12H,5-8H2,1-4H3,(H,15,16)
InChIKeyZBZWVBZDZMIXRU-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.02
Rot. Bonds8

About 3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid

3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid (PubChem CID 54539323) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
PubChem CID54539323
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(CC(C)C)CC(C)C
InChIInChI=1S/C14H24O4/c1-9(2)6-12(7-10(3)4)18-14(17)11(5)8-13(15)16/h9-10,12H,5-8H2,1-4H3,(H,15,16)
InChIKeyZBZWVBZDZMIXRU-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxycarbonylbut-3-enoic acid
CID 4613903
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
(7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate
CID 89091473
3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid
CID 18966781
bis(2,6-dimethylheptan-4-yl) propanedioate
CID 174999173
3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid
CID 139841807
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid
CID 19981438
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
2,6,8-trimethylnonan-4-yl hydrogen carbonate
CID 57241983
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
CID 22167122

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid?
The IUPAC name of 3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid (CID 54539323) is 3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid.
What is the SMILES notation for 3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid?
The canonical SMILES for 3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)OC(CC(C)C)CC(C)C.
What is the InChIKey of 3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid?
The InChIKey is ZBZWVBZDZMIXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-9(2)6-12(7-10(3)4)18-14(17)11(5)8-13(15)16/h9-10,12H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid?
3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid is sourced from PubChem (CID 54539323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).