4-propylidenehepta-2,5-dienedioic acid

C10H12O4 — CID 91543446

IUPAC4-propylidenehepta-2,5-dienedioic acid
SMILESCCC=C(C=CC(=O)O)C=CC(=O)O
InChIInChI=1S/C10H12O4/c1-2-3-8(4-6-9(11)12)5-7-10(13)14/h3-7H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyWRYNEJBZEBBIDN-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.60
Rot. Bonds5

About 4-propylidenehepta-2,5-dienedioic acid

4-propylidenehepta-2,5-dienedioic acid (PubChem CID 91543446) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-propylidenehepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-propylidenehepta-2,5-dienedioic acid
PubChem CID91543446
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name4-propylidenehepta-2,5-dienedioic acid
SMILESCCC=C(C=CC(=O)O)C=CC(=O)O
InChIInChI=1S/C10H12O4/c1-2-3-8(4-6-9(11)12)5-7-10(13)14/h3-7H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyWRYNEJBZEBBIDN-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienamide
CID 89285655
(E)-but-2-enedioic acid;ethanamine
CID 173189224
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
(E)-pent-2-enoic acid
CID 638122
(2E,4E)-4-ethylhexa-2,4-dienoic acid
CID 10942523
pent-2-enoic acid;hydrochloride
CID 156883966
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
(Z)-but-2-enedioic acid;gold
CID 174837134
azane;bis((E)-but-2-enedioic acid)
CID 87996706
but-2-enedioic acid;dihydrate
CID 76541248

Frequently Asked Questions

What is the IUPAC name of 4-propylidenehepta-2,5-dienedioic acid?
The IUPAC name of 4-propylidenehepta-2,5-dienedioic acid (CID 91543446) is 4-propylidenehepta-2,5-dienedioic acid.
What is the SMILES notation for 4-propylidenehepta-2,5-dienedioic acid?
The canonical SMILES for 4-propylidenehepta-2,5-dienedioic acid is CCC=C(C=CC(=O)O)C=CC(=O)O.
What is the InChIKey of 4-propylidenehepta-2,5-dienedioic acid?
The InChIKey is WRYNEJBZEBBIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-3-8(4-6-9(11)12)5-7-10(13)14/h3-7H,2H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-propylidenehepta-2,5-dienedioic acid?
4-propylidenehepta-2,5-dienedioic acid has a molecular weight of 196.20 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylidenehepta-2,5-dienedioic acid is sourced from PubChem (CID 91543446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).