2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid

C14H22O5 — CID 141341490

IUPAC2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid
SMILESCC(C)C=C(COCC(=CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C14H22O5/c1-9(2)5-11(13(15)16)7-19-8-12(14(17)18)6-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyMVOICNTXYZMQTP-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.34
Rot. Bonds8

About 2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid

2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid (PubChem CID 141341490) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid
PubChem CID141341490
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid
SMILESCC(C)C=C(COCC(=CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C14H22O5/c1-9(2)5-11(13(15)16)7-19-8-12(14(17)18)6-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyMVOICNTXYZMQTP-UHFFFAOYSA-N
XLogP2.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid
CID 175056230
6-hydroxy-2-(2-methylpropylidene)hexanoic acid
CID 54328583
(E)-2-[(4-hydroxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804292
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507
(E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804271
(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate
CID 140698683
(Z)-2-(2-methylpropyl)pent-2-enoic acid
CID 18516543
2-acetyl-4-methylpent-2-enoic acid
CID 71401454
2-(2-bromoacetyl)-4-methylpent-2-enoic acid
CID 57153782
potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid
CID 158424596
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
CID 118877849
2-ethyl-4-propan-2-yloxybut-2-enoic acid
CID 77100581

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid?
The IUPAC name of 2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid (CID 141341490) is 2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid.
What is the SMILES notation for 2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid?
The canonical SMILES for 2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid is CC(C)C=C(COCC(=CC(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid?
The InChIKey is MVOICNTXYZMQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-9(2)5-11(13(15)16)7-19-8-12(14(17)18)6-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid?
2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid has a molecular weight of 270.32 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid is sourced from PubChem (CID 141341490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).