2-(pentoxymethylidene)pent-4-enoic acid

C11H18O3 — CID 87688784

IUPAC2-(pentoxymethylidene)pent-4-enoic acid
SMILESC=CCC(=COCCCCC)C(=O)O
InChIInChI=1S/C11H18O3/c1-3-5-6-8-14-9-10(7-4-2)11(12)13/h4,9H,2-3,5-8H2,1H3,(H,12,13)
InChIKeyIQTUWAMXNZGSPN-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.74
Rot. Bonds8

About 2-(pentoxymethylidene)pent-4-enoic acid

2-(pentoxymethylidene)pent-4-enoic acid (PubChem CID 87688784) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(pentoxymethylidene)pent-4-enoic acid.

Molecular Properties

Compound Name2-(pentoxymethylidene)pent-4-enoic acid
PubChem CID87688784
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(pentoxymethylidene)pent-4-enoic acid
SMILESC=CCC(=COCCCCC)C(=O)O
InChIInChI=1S/C11H18O3/c1-3-5-6-8-14-9-10(7-4-2)11(12)13/h4,9H,2-3,5-8H2,1H3,(H,12,13)
InChIKeyIQTUWAMXNZGSPN-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

2-(butoxymethylidene)propanedioic acid
CID 149150850
2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid
CID 152757039
1-pentoxyprop-1-en-2-ol
CID 173004017
2-(carbamoyloxymethylidene)pent-4-enoic acid
CID 88769246
2-(ethoxymethylidene)heptanoic acid
CID 173058397
2-pentyl-3-prop-2-enylbut-2-enedioic acid
CID 173366116
acetic acid;formic acid;hexadecyl formate
CID 173191278
1-(2-methylprop-1-enoxy)heptane
CID 22234809
formic acid;1-prop-2-enoxypentane
CID 174234349
1-ethenoxytriacontane
CID 14647805
1-hydroxy-2-pentoxyhex-5-en-3-one
CID 88840071
ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296

Frequently Asked Questions

What is the IUPAC name of 2-(pentoxymethylidene)pent-4-enoic acid?
The IUPAC name of 2-(pentoxymethylidene)pent-4-enoic acid (CID 87688784) is 2-(pentoxymethylidene)pent-4-enoic acid.
What is the SMILES notation for 2-(pentoxymethylidene)pent-4-enoic acid?
The canonical SMILES for 2-(pentoxymethylidene)pent-4-enoic acid is C=CCC(=COCCCCC)C(=O)O.
What is the InChIKey of 2-(pentoxymethylidene)pent-4-enoic acid?
The InChIKey is IQTUWAMXNZGSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-5-6-8-14-9-10(7-4-2)11(12)13/h4,9H,2-3,5-8H2,1H3,(H,12,13).
What are the key properties of 2-(pentoxymethylidene)pent-4-enoic acid?
2-(pentoxymethylidene)pent-4-enoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentoxymethylidene)pent-4-enoic acid is sourced from PubChem (CID 87688784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).