4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid

C16H24O4 — CID 87600976

IUPAC4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OC1(C(CC)CCCC)CC1
InChIInChI=1S/C16H24O4/c1-4-6-7-13(5-2)16(10-11-16)20-15(19)12(3)8-9-14(17)18/h8-9,13H,3-7,10-11H2,1-2H3,(H,17,18)
InChIKeyAHMTXNQECPUVBF-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.48
Rot. Bonds9

About 4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid

4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid (PubChem CID 87600976) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
PubChem CID87600976
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OC1(C(CC)CCCC)CC1
InChIInChI=1S/C16H24O4/c1-4-6-7-13(5-2)16(10-11-16)20-15(19)12(3)8-9-14(17)18/h8-9,13H,3-7,10-11H2,1-2H3,(H,17,18)
InChIKeyAHMTXNQECPUVBF-UHFFFAOYSA-N
XLogP3.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
CID 57098433
(1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 87131206
4-hexoxycarbonylpenta-2,4-dienoic acid
CID 54259097
4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid
CID 87591637
buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421
4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid
CID 87339303
4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene
CID 87319576
4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
CID 173249539
4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate
CID 87783629
2-ethylhexyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132844
(Z)-but-2-enedioic acid;3-(chloromethyl)heptane
CID 162335318
but-2-enedioic acid;undecane
CID 157202832

Frequently Asked Questions

What is the IUPAC name of 4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid?
The IUPAC name of 4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid (CID 87600976) is 4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid.
What is the SMILES notation for 4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid?
The canonical SMILES for 4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid is C=C(C=CC(=O)O)C(=O)OC1(C(CC)CCCC)CC1.
What is the InChIKey of 4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid?
The InChIKey is AHMTXNQECPUVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-6-7-13(5-2)16(10-11-16)20-15(19)12(3)8-9-14(17)18/h8-9,13H,3-7,10-11H2,1-2H3,(H,17,18).
What are the key properties of 4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid?
4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid has a molecular weight of 280.36 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid is sourced from PubChem (CID 87600976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).