2-pentyl-3-prop-2-enylbut-2-enedioic acid

C12H18O4 — CID 173366116

IUPAC2-pentyl-3-prop-2-enylbut-2-enedioic acid
SMILESC=CCC(C(=O)O)=C(CCCCC)C(=O)O
InChIInChI=1S/C12H18O4/c1-3-5-6-8-10(12(15)16)9(7-4-2)11(13)14/h4H,2-3,5-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyRVVXPZBSFZHUSU-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.61
Rot. Bonds8

About 2-pentyl-3-prop-2-enylbut-2-enedioic acid

2-pentyl-3-prop-2-enylbut-2-enedioic acid (PubChem CID 173366116) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-pentyl-3-prop-2-enylbut-2-enedioic acid.

Molecular Properties

Compound Name2-pentyl-3-prop-2-enylbut-2-enedioic acid
PubChem CID173366116
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-pentyl-3-prop-2-enylbut-2-enedioic acid
SMILESC=CCC(C(=O)O)=C(CCCCC)C(=O)O
InChIInChI=1S/C12H18O4/c1-3-5-6-8-10(12(15)16)9(7-4-2)11(13)14/h4H,2-3,5-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyRVVXPZBSFZHUSU-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid
CID 54287135
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
3-(2-aminoethyl)-2-hexyloct-2-enoic acid
CID 154478016
ethyl (Z)-3-methyl-2-prop-2-enylnon-2-enoate
CID 132536226
2-hexyl-3-(2-oxooctyl)but-2-enedioic acid
CID 91216022
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-3-prop-2-enylbut-2-enedioic acid?
The IUPAC name of 2-pentyl-3-prop-2-enylbut-2-enedioic acid (CID 173366116) is 2-pentyl-3-prop-2-enylbut-2-enedioic acid.
What is the SMILES notation for 2-pentyl-3-prop-2-enylbut-2-enedioic acid?
The canonical SMILES for 2-pentyl-3-prop-2-enylbut-2-enedioic acid is C=CCC(C(=O)O)=C(CCCCC)C(=O)O.
What is the InChIKey of 2-pentyl-3-prop-2-enylbut-2-enedioic acid?
The InChIKey is RVVXPZBSFZHUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-6-8-10(12(15)16)9(7-4-2)11(13)14/h4H,2-3,5-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-pentyl-3-prop-2-enylbut-2-enedioic acid?
2-pentyl-3-prop-2-enylbut-2-enedioic acid has a molecular weight of 226.27 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-3-prop-2-enylbut-2-enedioic acid is sourced from PubChem (CID 173366116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).