2-propa-1,2-dienyl-3-propylhexanedioic acid

C12H18O4 — CID 174959819

IUPAC2-propa-1,2-dienyl-3-propylhexanedioic acid
SMILESC=C=CC(C(=O)O)C(CCC)CCC(=O)O
InChIInChI=1S/C12H18O4/c1-3-5-9(7-8-11(13)14)10(6-4-2)12(15)16/h6,9-10H,2-3,5,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyXMKNZFXRXXWWEI-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.31
Rot. Bonds8

About 2-propa-1,2-dienyl-3-propylhexanedioic acid

2-propa-1,2-dienyl-3-propylhexanedioic acid (PubChem CID 174959819) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-propa-1,2-dienyl-3-propylhexanedioic acid.

Molecular Properties

Compound Name2-propa-1,2-dienyl-3-propylhexanedioic acid
PubChem CID174959819
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-propa-1,2-dienyl-3-propylhexanedioic acid
SMILESC=C=CC(C(=O)O)C(CCC)CCC(=O)O
InChIInChI=1S/C12H18O4/c1-3-5-9(7-8-11(13)14)10(6-4-2)12(15)16/h6,9-10H,2-3,5,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyXMKNZFXRXXWWEI-UHFFFAOYSA-N
XLogP2.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-propylpenta-3,4-dienoic acid
CID 55302925
diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate
CID 134966061
(2R,3R)-2-bromo-3-ethenylhexanoic acid
CID 5324950
butanoic acid;2-methylpentane
CID 87252946
(4R)-4-carbamoylheptanoic acid
CID 171618269
butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid
CID 175297548
4,8-dimethylundecanoic acid
CID 25230729
(4S)-4-amino-5-oxooctanoic acid
CID 90935550
3-(carboxymethyl)-2-methylhexanedioic acid
CID 89099861
3,4-bis(carboxymethyl)heptanedioic acid
CID 139673912
butanoic acid;2-methylpropanoic acid
CID 87150327
(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid
CID 158042899

Frequently Asked Questions

What is the IUPAC name of 2-propa-1,2-dienyl-3-propylhexanedioic acid?
The IUPAC name of 2-propa-1,2-dienyl-3-propylhexanedioic acid (CID 174959819) is 2-propa-1,2-dienyl-3-propylhexanedioic acid.
What is the SMILES notation for 2-propa-1,2-dienyl-3-propylhexanedioic acid?
The canonical SMILES for 2-propa-1,2-dienyl-3-propylhexanedioic acid is C=C=CC(C(=O)O)C(CCC)CCC(=O)O.
What is the InChIKey of 2-propa-1,2-dienyl-3-propylhexanedioic acid?
The InChIKey is XMKNZFXRXXWWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-9(7-8-11(13)14)10(6-4-2)12(15)16/h6,9-10H,2-3,5,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-propa-1,2-dienyl-3-propylhexanedioic acid?
2-propa-1,2-dienyl-3-propylhexanedioic acid has a molecular weight of 226.27 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propa-1,2-dienyl-3-propylhexanedioic acid is sourced from PubChem (CID 174959819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).