2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid

C19H30O5 — CID 157070260

IUPAC2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid
SMILESC=CCCC(C)(C)COC(=O)CC(CCC(=O)C=C(C)C)C(=O)O
InChIInChI=1S/C19H30O5/c1-6-7-10-19(4,5)13-24-17(21)12-15(18(22)23)8-9-16(20)11-14(2)3/h6,11,15H,1,7-10,12-13H2,2-5H3,(H,22,23)
InChIKeyAPMWLQJICZSNDH-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.93
Rot. Bonds12

About 2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid

2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid (PubChem CID 157070260) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid
PubChem CID157070260
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid
SMILESC=CCCC(C)(C)COC(=O)CC(CCC(=O)C=C(C)C)C(=O)O
InChIInChI=1S/C19H30O5/c1-6-7-10-19(4,5)13-24-17(21)12-15(18(22)23)8-9-16(20)11-14(2)3/h6,11,15H,1,7-10,12-13H2,2-5H3,(H,22,23)
InChIKeyAPMWLQJICZSNDH-UHFFFAOYSA-N
XLogP3.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylhex-5-enyl 2-iodoacetate
CID 89391673
2-carbamoyl-2-methylhex-5-enoic acid
CID 114899922
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
2-oct-7-enylpentanedioic acid
CID 45359271
2-hex-5-enyloct-7-enoic acid;2-pent-4-enylhept-6-enoic acid
CID 87921197
2,5,5-trimethylnona-1,8-diene
CID 59085403
2-(2-aminoethyl)hept-6-enoic acid
CID 104681057
2-(methoxymethyl)hex-5-enoic acid
CID 146545630
sodium 3-carboxynon-8-enoate
CID 102118555
(9R,12R,15R)-2,9,12,15-tetramethylicosa-2,19-diene-4,7,10,13-tetrone
CID 162926751
2-(methoxymethyl)non-8-enoic acid
CID 90389869
ethyl 9-methyl-7-oxodec-8-enoate
CID 24976215

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid?
The IUPAC name of 2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid (CID 157070260) is 2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid?
The canonical SMILES for 2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid is C=CCCC(C)(C)COC(=O)CC(CCC(=O)C=C(C)C)C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid?
The InChIKey is APMWLQJICZSNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-6-7-10-19(4,5)13-24-17(21)12-15(18(22)23)8-9-16(20)11-14(2)3/h6,11,15H,1,7-10,12-13H2,2-5H3,(H,22,23).
What are the key properties of 2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid?
2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid has a molecular weight of 338.44 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid is sourced from PubChem (CID 157070260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).