5-oxodec-2-enoic acid

C10H16O3 — CID 85427475

IUPAC5-oxodec-2-enoic acid
SMILESCCCCCC(=O)CC=CC(=O)O
InChIInChI=1S/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h5,8H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyNFTOLDPTKGNETI-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.17
Rot. Bonds7

About 5-oxodec-2-enoic acid

5-oxodec-2-enoic acid (PubChem CID 85427475) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-oxodec-2-enoic acid.

Molecular Properties

Compound Name5-oxodec-2-enoic acid
PubChem CID85427475
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name5-oxodec-2-enoic acid
SMILESCCCCCC(=O)CC=CC(=O)O
InChIInChI=1S/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h5,8H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyNFTOLDPTKGNETI-UHFFFAOYSA-N
XLogP2.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-oct-2-enoic acid
CID 5282713
(E)-non-2-en-5-one
CID 15142787
dodeca-1,3-dien-6-one
CID 154455058
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(E)-oct-2-enoic acid;zirconium
CID 89456417
3-oxononadecanal
CID 87605711
iron;(E)-oct-2-enoic acid
CID 89456364
undec-2-enoic acid
CID 519180
prop-2-enoic acid;undecan-6-one
CID 122573755
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986

Frequently Asked Questions

What is the IUPAC name of 5-oxodec-2-enoic acid?
The IUPAC name of 5-oxodec-2-enoic acid (CID 85427475) is 5-oxodec-2-enoic acid.
What is the SMILES notation for 5-oxodec-2-enoic acid?
The canonical SMILES for 5-oxodec-2-enoic acid is CCCCCC(=O)CC=CC(=O)O.
What is the InChIKey of 5-oxodec-2-enoic acid?
The InChIKey is NFTOLDPTKGNETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h5,8H,2-4,6-7H2,1H3,(H,12,13).
What are the key properties of 5-oxodec-2-enoic acid?
5-oxodec-2-enoic acid has a molecular weight of 184.24 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxodec-2-enoic acid is sourced from PubChem (CID 85427475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).