2-methyl-2-pentoxycarbonylpent-4-enoic acid

C12H20O4 — CID 175563295

IUPAC2-methyl-2-pentoxycarbonylpent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)C(=O)OCCCCC
InChIInChI=1S/C12H20O4/c1-4-6-7-9-16-11(15)12(3,8-5-2)10(13)14/h5H,2,4,6-9H2,1,3H3,(H,13,14)
InChIKeySXCIVVYSCVWKAP-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.39
Rot. Bonds8

About 2-methyl-2-pentoxycarbonylpent-4-enoic acid

2-methyl-2-pentoxycarbonylpent-4-enoic acid (PubChem CID 175563295) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-methyl-2-pentoxycarbonylpent-4-enoic acid.

Molecular Properties

Compound Name2-methyl-2-pentoxycarbonylpent-4-enoic acid
PubChem CID175563295
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-methyl-2-pentoxycarbonylpent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)C(=O)OCCCCC
InChIInChI=1S/C12H20O4/c1-4-6-7-9-16-11(15)12(3,8-5-2)10(13)14/h5H,2,4,6-9H2,1,3H3,(H,13,14)
InChIKeySXCIVVYSCVWKAP-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dipentyl 2-methyl-2-prop-2-enylpropanedioate
CID 171777546
pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
CID 87378162
dipentyl 2-butyl-2-prop-2-enylpropanedioate
CID 141391860
heptyl 2-hydroxy-2-methylbut-3-enoate
CID 20521944
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
2-hydroxy-2-pentoxypent-4-enoic acid
CID 87293099
pentyl 2-ethenyl-2-methylheptanoate
CID 87812089
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-pentoxycarbonylpent-4-enoic acid?
The IUPAC name of 2-methyl-2-pentoxycarbonylpent-4-enoic acid (CID 175563295) is 2-methyl-2-pentoxycarbonylpent-4-enoic acid.
What is the SMILES notation for 2-methyl-2-pentoxycarbonylpent-4-enoic acid?
The canonical SMILES for 2-methyl-2-pentoxycarbonylpent-4-enoic acid is C=CCC(C)(C(=O)O)C(=O)OCCCCC.
What is the InChIKey of 2-methyl-2-pentoxycarbonylpent-4-enoic acid?
The InChIKey is SXCIVVYSCVWKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-7-9-16-11(15)12(3,8-5-2)10(13)14/h5H,2,4,6-9H2,1,3H3,(H,13,14).
What are the key properties of 2-methyl-2-pentoxycarbonylpent-4-enoic acid?
2-methyl-2-pentoxycarbonylpent-4-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-pentoxycarbonylpent-4-enoic acid is sourced from PubChem (CID 175563295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).