2-methyl-5-pent-4-enoxypent-2-enoic acid

C11H18O3 — CID 90804613

IUPAC2-methyl-5-pent-4-enoxypent-2-enoic acid
SMILESC=CCCCOCCC=C(C)C(=O)O
InChIInChI=1S/C11H18O3/c1-3-4-5-8-14-9-6-7-10(2)11(12)13/h3,7H,1,4-6,8-9H2,2H3,(H,12,13)
InChIKeyHGUUHNJMFIVAOY-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.39
Rot. Bonds8

About 2-methyl-5-pent-4-enoxypent-2-enoic acid

2-methyl-5-pent-4-enoxypent-2-enoic acid (PubChem CID 90804613) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-methyl-5-pent-4-enoxypent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-pent-4-enoxypent-2-enoic acid
PubChem CID90804613
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-methyl-5-pent-4-enoxypent-2-enoic acid
SMILESC=CCCCOCCC=C(C)C(=O)O
InChIInChI=1S/C11H18O3/c1-3-4-5-8-14-9-6-7-10(2)11(12)13/h3,7H,1,4-6,8-9H2,2H3,(H,12,13)
InChIKeyHGUUHNJMFIVAOY-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-pentoxypent-2-enoic acid
CID 173186869
6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid
CID 91086450
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
2-methyl-5-(2-propoxyethoxy)pent-2-enoic acid
CID 123853620
3-pent-4-enoxypropanoic acid
CID 10034873
(Z)-4-(2-but-3-enoxyethylamino)-2-methylbut-2-enoic acid
CID 106402209
5-[2-(dimethylamino)ethoxy]-2-methylpent-2-enoic acid
CID 173097530
2-methyl-7-propoxyhept-2-enoic acid
CID 123969455
5-ethoxy-2-methylpent-2-enoic acid;ethyl 2-methylprop-2-enoate
CID 159729985
5-but-3-enoxypentan-2-one
CID 62031380
buta-1,3-diene;(E)-2-methylhept-2-enoic acid
CID 87527009
methyl 2-methyl-4-pent-4-enoxybut-2-enoate
CID 79114847

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-pent-4-enoxypent-2-enoic acid?
The IUPAC name of 2-methyl-5-pent-4-enoxypent-2-enoic acid (CID 90804613) is 2-methyl-5-pent-4-enoxypent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-pent-4-enoxypent-2-enoic acid?
The canonical SMILES for 2-methyl-5-pent-4-enoxypent-2-enoic acid is C=CCCCOCCC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-5-pent-4-enoxypent-2-enoic acid?
The InChIKey is HGUUHNJMFIVAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-8-14-9-6-7-10(2)11(12)13/h3,7H,1,4-6,8-9H2,2H3,(H,12,13).
What are the key properties of 2-methyl-5-pent-4-enoxypent-2-enoic acid?
2-methyl-5-pent-4-enoxypent-2-enoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-pent-4-enoxypent-2-enoic acid is sourced from PubChem (CID 90804613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).