2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid

C13H20O4 — CID 173290115

IUPAC2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid
SMILESC=CCOCCC(C=C(C)C(=O)O)OCC=C
InChIInChI=1S/C13H20O4/c1-4-7-16-9-6-12(17-8-5-2)10-11(3)13(14)15/h4-5,10,12H,1-2,6-9H2,3H3,(H,14,15)
InChIKeyJCHJGHDEPJZYMM-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.18
Rot. Bonds10

About 2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid

2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid (PubChem CID 173290115) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid
PubChem CID173290115
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid
SMILESC=CCOCCC(C=C(C)C(=O)O)OCC=C
InChIInChI=1S/C13H20O4/c1-4-7-16-9-6-12(17-8-5-2)10-11(3)13(14)15/h4-5,10,12H,1-2,6-9H2,3H3,(H,14,15)
InChIKeyJCHJGHDEPJZYMM-UHFFFAOYSA-N
XLogP2.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-prop-2-enoxybutan-2-yl acetate
CID 174472917
carbonic acid;3-(2-prop-2-enoxyethoxy)prop-1-ene
CID 88663194
4-(2-ethenoxyethoxy)-2-methylpent-2-enoic acid
CID 173009851
2-[2-(2-prop-2-enoxyethoxy)ethoxy]propanoic acid
CID 86708289
(Z)-2,3-bis(2-prop-2-enoxyethyl)but-2-enedioic acid
CID 87907492
4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid
CID 173035693
3-methyl-2-prop-2-enoxybutanoic acid
CID 43128752
(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
CID 57430856
2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl acetate
CID 525183
ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane
CID 174750448
3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol
CID 166514996
2-(2-prop-2-enoxyethoxy)ethyl acetate
CID 525147

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid?
The IUPAC name of 2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid (CID 173290115) is 2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid.
What is the SMILES notation for 2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid?
The canonical SMILES for 2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid is C=CCOCCC(C=C(C)C(=O)O)OCC=C.
What is the InChIKey of 2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid?
The InChIKey is JCHJGHDEPJZYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-7-16-9-6-12(17-8-5-2)10-11(3)13(14)15/h4-5,10,12H,1-2,6-9H2,3H3,(H,14,15).
What are the key properties of 2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid?
2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid is sourced from PubChem (CID 173290115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).