4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid

C16H24O6 — CID 140668581

IUPAC4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC(C)CC1(C(=O)O)CCC(C)CC1C(=O)O
InChIInChI=1S/C16H24O6/c1-9(2)14(19)22-11(4)8-16(15(20)21)6-5-10(3)7-12(16)13(17)18/h10-12H,1,5-8H2,2-4H3,(H,17,18)(H,20,21)
InChIKeyZEAOIROHVXKQEJ-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.48
Rot. Bonds6

About 4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid

4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid (PubChem CID 140668581) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
PubChem CID140668581
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC(C)CC1(C(=O)O)CCC(C)CC1C(=O)O
InChIInChI=1S/C16H24O6/c1-9(2)14(19)22-11(4)8-16(15(20)21)6-5-10(3)7-12(16)13(17)18/h10-12H,1,5-8H2,2-4H3,(H,17,18)(H,20,21)
InChIKeyZEAOIROHVXKQEJ-UHFFFAOYSA-N
XLogP2.48
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-prop-2-enoyloxypropyl)cyclohexane-1,2-dicarboxylic acid
CID 56634315
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 2-methylprop-2-enoate
CID 146210315
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
1-(1-ethoxycarbonyloxycyclopropyl)propan-2-yl 2-methylprop-2-enoate
CID 122595926
1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid
CID 69040912
bis(ethane-1,2-diol);ethene;2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CID 173326702
2-(2-methylprop-2-enoyloxy)propoxyazanium chloride
CID 19386098
1-[1-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 56999639
1-[bis[2-(2-methylprop-2-enoyloxy)propoxy]phosphanyloxy]propan-2-yl 2-methylprop-2-enoate
CID 139653960
trihydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphanium
CID 154142538

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid (CID 140668581) is 4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid is C=C(C)C(=O)OC(C)CC1(C(=O)O)CCC(C)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The InChIKey is ZEAOIROHVXKQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-9(2)14(19)22-11(4)8-16(15(20)21)6-5-10(3)7-12(16)13(17)18/h10-12H,1,5-8H2,2-4H3,(H,17,18)(H,20,21).
What are the key properties of 4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 140668581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).