2-ethoxycarbonyl-2-propylhex-4-ynoic acid

C12H18O4 — CID 103974202

IUPAC2-ethoxycarbonyl-2-propylhex-4-ynoic acid
SMILESCC#CCC(CCC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-7-9-12(8-5-2,10(13)14)11(15)16-6-3/h5-6,8-9H2,1-3H3,(H,13,14)
InChIKeyANUANVUBVLLROO-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.83
Rot. Bonds6

About 2-ethoxycarbonyl-2-propylhex-4-ynoic acid

2-ethoxycarbonyl-2-propylhex-4-ynoic acid (PubChem CID 103974202) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-propylhex-4-ynoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-propylhex-4-ynoic acid
PubChem CID103974202
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-ethoxycarbonyl-2-propylhex-4-ynoic acid
SMILESCC#CCC(CCC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-7-9-12(8-5-2,10(13)14)11(15)16-6-3/h5-6,8-9H2,1-3H3,(H,13,14)
InChIKeyANUANVUBVLLROO-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
CID 15890717
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate
CID 102055412
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 170992960
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid
CID 113360424
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
diethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 11022242
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-propylhex-4-ynoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-propylhex-4-ynoic acid (CID 103974202) is 2-ethoxycarbonyl-2-propylhex-4-ynoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-propylhex-4-ynoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-propylhex-4-ynoic acid is CC#CCC(CCC)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-propylhex-4-ynoic acid?
The InChIKey is ANUANVUBVLLROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-7-9-12(8-5-2,10(13)14)11(15)16-6-3/h5-6,8-9H2,1-3H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-2-propylhex-4-ynoic acid?
2-ethoxycarbonyl-2-propylhex-4-ynoic acid has a molecular weight of 226.27 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-propylhex-4-ynoic acid is sourced from PubChem (CID 103974202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).