4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid

C17H28O6 — CID 170189335

IUPAC4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid
SMILESC=C(C)C(=O)OCCCOC(=O)C(C(C)C)C(C(=O)O)C(C)C
InChIInChI=1S/C17H28O6/c1-10(2)13(15(18)19)14(11(3)4)17(21)23-9-7-8-22-16(20)12(5)6/h10-11,13-14H,5,7-9H2,1-4,6H3,(H,18,19)
InChIKeyNTFNAQWYVGBRKR-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.67
Rot. Bonds10

About 4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid

4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid (PubChem CID 170189335) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid.

Molecular Properties

Compound Name4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid
PubChem CID170189335
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid
SMILESC=C(C)C(=O)OCCCOC(=O)C(C(C)C)C(C(=O)O)C(C)C
InChIInChI=1S/C17H28O6/c1-10(2)13(15(18)19)14(11(3)4)17(21)23-9-7-8-22-16(20)12(5)6/h10-11,13-14H,5,7-9H2,1-4,6H3,(H,18,19)
InChIKeyNTFNAQWYVGBRKR-UHFFFAOYSA-N
XLogP2.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-propan-2-yloxypropyl 2-methylprop-2-enoate
CID 23399612
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
8-[(2R)-2-chloropropanoyl]oxyoctyl 2-methylprop-2-enoate
CID 102275209
2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 174833917
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
2-amino-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 123260181
3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate
CID 174784768

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid?
The IUPAC name of 4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid (CID 170189335) is 4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid.
What is the SMILES notation for 4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid?
The canonical SMILES for 4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid is C=C(C)C(=O)OCCCOC(=O)C(C(C)C)C(C(=O)O)C(C)C.
What is the InChIKey of 4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid?
The InChIKey is NTFNAQWYVGBRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-10(2)13(15(18)19)14(11(3)4)17(21)23-9-7-8-22-16(20)12(5)6/h10-11,13-14H,5,7-9H2,1-4,6H3,(H,18,19).
What are the key properties of 4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid?
4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid has a molecular weight of 328.41 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]-2-propan-2-ylpentanoic acid is sourced from PubChem (CID 170189335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).