2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid

C12H18O4 — CID 174542655

IUPAC2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid
SMILESC=C(C)C(=O)OC(C)CCC=C(C)C(=O)O
InChIInChI=1S/C12H18O4/c1-8(2)12(15)16-10(4)7-5-6-9(3)11(13)14/h6,10H,1,5,7H2,2-4H3,(H,13,14)
InChIKeyXBINYVLDUGAELO-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.31
Rot. Bonds6

About 2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid

2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid (PubChem CID 174542655) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid.

Molecular Properties

Compound Name2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid
PubChem CID174542655
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid
SMILESC=C(C)C(=O)OC(C)CCC=C(C)C(=O)O
InChIInChI=1S/C12H18O4/c1-8(2)12(15)16-10(4)7-5-6-9(3)11(13)14/h6,10H,1,5,7H2,2-4H3,(H,13,14)
InChIKeyXBINYVLDUGAELO-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
5-butan-2-yloxy-2-methylpent-2-enoic acid
CID 57236242
2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid
CID 174599714
6-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 54081309
4-(diethylamino)butan-2-yl 2-methylprop-2-enoate
CID 142730754
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
trihydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphanium
CID 154142538
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate
CID 174487029
5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 173221396
5-ethoxy-2-methylpent-2-enoic acid;ethyl 2-methylprop-2-enoate
CID 159729985

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid?
The IUPAC name of 2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid (CID 174542655) is 2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid.
What is the SMILES notation for 2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid?
The canonical SMILES for 2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid is C=C(C)C(=O)OC(C)CCC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid?
The InChIKey is XBINYVLDUGAELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)12(15)16-10(4)7-5-6-9(3)11(13)14/h6,10H,1,5,7H2,2-4H3,(H,13,14).
What are the key properties of 2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid?
2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid is sourced from PubChem (CID 174542655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).