3-hexa-1,5-dienoxycarbonylbut-3-enoic acid

C11H14O4 — CID 156869817

IUPAC3-hexa-1,5-dienoxycarbonylbut-3-enoic acid
SMILESC=CCCC=COC(=O)C(=C)CC(=O)O
InChIInChI=1S/C11H14O4/c1-3-4-5-6-7-15-11(14)9(2)8-10(12)13/h3,6-7H,1-2,4-5,8H2,(H,12,13)
InChIKeyLNTILBUJIWAASL-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.04
Rot. Bonds7

About 3-hexa-1,5-dienoxycarbonylbut-3-enoic acid

3-hexa-1,5-dienoxycarbonylbut-3-enoic acid (PubChem CID 156869817) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-hexa-1,5-dienoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-hexa-1,5-dienoxycarbonylbut-3-enoic acid
PubChem CID156869817
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-hexa-1,5-dienoxycarbonylbut-3-enoic acid
SMILESC=CCCC=COC(=O)C(=C)CC(=O)O
InChIInChI=1S/C11H14O4/c1-3-4-5-6-7-15-11(14)9(2)8-10(12)13/h3,6-7H,1-2,4-5,8H2,(H,12,13)
InChIKeyLNTILBUJIWAASL-UHFFFAOYSA-N
XLogP2.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(2-silylethenoxycarbonyl)but-3-enoic acid
CID 173198372
but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
CID 175499434
3-methoxycarbonylbut-3-enoic acid
CID 4613903
(3E)-octa-3,7-dienoic acid
CID 12688314
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
octa-3,7-dienoic acid
CID 71318533
non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
CID 175499426
buta-1,3-diene;propanedioic acid
CID 122461573
[(1E)-octa-1,7-dienyl] acetate
CID 15724665
ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
3-but-3-enoxy-3-oxopropanoic acid
CID 87604674
methyl 2-methylidenehex-5-enoate
CID 12706152

Frequently Asked Questions

What is the IUPAC name of 3-hexa-1,5-dienoxycarbonylbut-3-enoic acid?
The IUPAC name of 3-hexa-1,5-dienoxycarbonylbut-3-enoic acid (CID 156869817) is 3-hexa-1,5-dienoxycarbonylbut-3-enoic acid.
What is the SMILES notation for 3-hexa-1,5-dienoxycarbonylbut-3-enoic acid?
The canonical SMILES for 3-hexa-1,5-dienoxycarbonylbut-3-enoic acid is C=CCCC=COC(=O)C(=C)CC(=O)O.
What is the InChIKey of 3-hexa-1,5-dienoxycarbonylbut-3-enoic acid?
The InChIKey is LNTILBUJIWAASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-4-5-6-7-15-11(14)9(2)8-10(12)13/h3,6-7H,1-2,4-5,8H2,(H,12,13).
What are the key properties of 3-hexa-1,5-dienoxycarbonylbut-3-enoic acid?
3-hexa-1,5-dienoxycarbonylbut-3-enoic acid has a molecular weight of 210.23 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexa-1,5-dienoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 156869817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).