5-butan-2-yloxy-2-methylpent-2-enoic acid

C10H18O3 — CID 57236242

IUPAC5-butan-2-yloxy-2-methylpent-2-enoic acid
SMILESCCC(C)OCCC=C(C)C(=O)O
InChIInChI=1S/C10H18O3/c1-4-9(3)13-7-5-6-8(2)10(11)12/h6,9H,4-5,7H2,1-3H3,(H,11,12)
InChIKeyXXWGBCCROVRPMI-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.22
Rot. Bonds6

About 5-butan-2-yloxy-2-methylpent-2-enoic acid

5-butan-2-yloxy-2-methylpent-2-enoic acid (PubChem CID 57236242) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 5-butan-2-yloxy-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-butan-2-yloxy-2-methylpent-2-enoic acid
PubChem CID57236242
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name5-butan-2-yloxy-2-methylpent-2-enoic acid
SMILESCCC(C)OCCC=C(C)C(=O)O
InChIInChI=1S/C10H18O3/c1-4-9(3)13-7-5-6-8(2)10(11)12/h6,9H,4-5,7H2,1-3H3,(H,11,12)
InChIKeyXXWGBCCROVRPMI-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 173221396
2-methyl-5-sulfanyloxypent-2-enoic acid
CID 57297654
2-methyl-5-(2-propoxyethoxy)pent-2-enoic acid
CID 123853620
(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
3-(2-butan-2-yloxyethoxy)propanoic acid
CID 59266758
2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid
CID 174542655
2-methyl-5-pentoxypent-2-enoic acid
CID 173186869
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
2-methyl-4-propan-2-yloxybut-2-enoic acid
CID 77074983
2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246
6-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 54081309

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yloxy-2-methylpent-2-enoic acid?
The IUPAC name of 5-butan-2-yloxy-2-methylpent-2-enoic acid (CID 57236242) is 5-butan-2-yloxy-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-butan-2-yloxy-2-methylpent-2-enoic acid?
The canonical SMILES for 5-butan-2-yloxy-2-methylpent-2-enoic acid is CCC(C)OCCC=C(C)C(=O)O.
What is the InChIKey of 5-butan-2-yloxy-2-methylpent-2-enoic acid?
The InChIKey is XXWGBCCROVRPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-9(3)13-7-5-6-8(2)10(11)12/h6,9H,4-5,7H2,1-3H3,(H,11,12).
What are the key properties of 5-butan-2-yloxy-2-methylpent-2-enoic acid?
5-butan-2-yloxy-2-methylpent-2-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yloxy-2-methylpent-2-enoic acid is sourced from PubChem (CID 57236242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).