2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid

C12H16O5 — CID 87806321

IUPAC2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid
SMILESC=CCC(C)(CC=C)OC=C(C(=O)O)C(=O)O
InChIInChI=1S/C12H16O5/c1-4-6-12(3,7-5-2)17-8-9(10(13)14)11(15)16/h4-5,8H,1-2,6-7H2,3H3,(H,13,14)(H,15,16)
InChIKeyUMJGQWHMTOFJGJ-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.97
Rot. Bonds8

About 2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid

2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid (PubChem CID 87806321) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid.

Molecular Properties

Compound Name2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid
PubChem CID87806321
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid
SMILESC=CCC(C)(CC=C)OC=C(C(=O)O)C(=O)O
InChIInChI=1S/C12H16O5/c1-4-6-12(3,7-5-2)17-8-9(10(13)14)11(15)16/h4-5,8H,1-2,6-7H2,3H3,(H,13,14)(H,15,16)
InChIKeyUMJGQWHMTOFJGJ-UHFFFAOYSA-N
XLogP1.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol
CID 87872077
2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid
CID 23616660
[(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate
CID 89367538
5,5-bis(prop-2-enyl)octa-1,7-dien-4-yl prop-2-enoate
CID 175494694
ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160
4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid
CID 174366659
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
2-methyl-2-(tribromomethyl)pent-4-enoic acid
CID 118234821
ethenyl 2,2-dimethylpent-4-enoate
CID 22590352
but-3-ene-1,1,1-tricarboxylic acid
CID 59237686
5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate
CID 118472254
1-aminoethyl 2-methyl-2-prop-2-enylpent-4-enoate
CID 174488655

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid?
The IUPAC name of 2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid (CID 87806321) is 2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid.
What is the SMILES notation for 2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid?
The canonical SMILES for 2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid is C=CCC(C)(CC=C)OC=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid?
The InChIKey is UMJGQWHMTOFJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-6-12(3,7-5-2)17-8-9(10(13)14)11(15)16/h4-5,8H,1-2,6-7H2,3H3,(H,13,14)(H,15,16).
What are the key properties of 2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid?
2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid has a molecular weight of 240.25 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid is sourced from PubChem (CID 87806321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).