ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid

C14H28O4 — CID 173238030

IUPACethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid
SMILESCCCCC(CC)CC=C(C)C(=O)O.OCCO
InChIInChI=1S/C12H22O2.C2H6O2/c1-4-6-7-11(5-2)9-8-10(3)12(13)14;3-1-2-4/h8,11H,4-7,9H2,1-3H3,(H,13,14);3-4H,1-2H2
InChIKeyYSFCJVRJVXNSRO-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.59
Rot. Bonds8

About ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid

ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid (PubChem CID 173238030) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid
PubChem CID173238030
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Nameethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid
SMILESCCCCC(CC)CC=C(C)C(=O)O.OCCO
InChIInChI=1S/C12H22O2.C2H6O2/c1-4-6-7-11(5-2)9-8-10(3)12(13)14;3-1-2-4/h8,11H,4-7,9H2,1-3H3,(H,13,14);3-4H,1-2H2
InChIKeyYSFCJVRJVXNSRO-UHFFFAOYSA-N
XLogP2.59
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-methylheptadec-2-enoic acid
CID 123385877
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
2-(3-ethylheptylidene)butanedioic acid
CID 54415150
tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876
2-methyl-6-propyldec-2-enoic acid
CID 123148332
2-methylpropyl 5-ethyl-2-methylnon-2-enoate
CID 173363777
2,5-dimethylheptadec-2-enoic acid
CID 54050790
5-hydroxy-2-methyltridec-2-enoic acid
CID 123675074
(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
CID 87997943
5-hydroxy-2-methyloct-2-enoic acid
CID 56988167
(Z)-4-ethyl-2-methyloct-2-enoic acid
CID 5354816
4-ethyloct-1-ene;hexanedioic acid
CID 175450276

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid?
The IUPAC name of ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid (CID 173238030) is ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid.
What is the SMILES notation for ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid?
The canonical SMILES for ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid is CCCCC(CC)CC=C(C)C(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid?
The InChIKey is YSFCJVRJVXNSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C2H6O2/c1-4-6-7-11(5-2)9-8-10(3)12(13)14;3-1-2-4/h8,11H,4-7,9H2,1-3H3,(H,13,14);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid?
ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid has a molecular weight of 260.37 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid is sourced from PubChem (CID 173238030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).