4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate

C23H34O6 — CID 66956356

IUPAC4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C(=O)O)C(C=C(C)C(=O)O)(C1CCCC1)C1CCCC1.C=C(C)C(=O)OC
InChIInChI=1S/C18H26O4.C5H8O2/c1-12(16(19)20)11-18(13(2)17(21)22,14-7-3-4-8-14)15-9-5-6-10-15;1-4(2)5(6)7-3/h11,14-15H,2-10H2,1H3,(H,19,20)(H,21,22);1H2,2-3H3
InChIKeyGPLHQOSIYYJVOJ-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.76
Rot. Bonds7

About 4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate

4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate (PubChem CID 66956356) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is 4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate
PubChem CID66956356
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C(=O)O)C(C=C(C)C(=O)O)(C1CCCC1)C1CCCC1.C=C(C)C(=O)OC
InChIInChI=1S/C18H26O4.C5H8O2/c1-12(16(19)20)11-18(13(2)17(21)22,14-7-3-4-8-14)15-9-5-6-10-15;1-4(2)5(6)7-3/h11,14-15H,2-10H2,1H3,(H,19,20)(H,21,22);1H2,2-3H3
InChIKeyGPLHQOSIYYJVOJ-UHFFFAOYSA-N
XLogP4.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.76
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

2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159558073
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
cyclopentyl acetate;methyl 2-methylprop-2-enoate
CID 174985649
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91494272
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methyl 2-methylprop-2-enoate;polane
CID 173074189
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate
CID 87354353

Frequently Asked Questions

What is the IUPAC name of 4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of 4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate (CID 66956356) is 4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for 4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate is C=C(C(=O)O)C(C=C(C)C(=O)O)(C1CCCC1)C1CCCC1.C=C(C)C(=O)OC.
What is the InChIKey of 4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate?
The InChIKey is GPLHQOSIYYJVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4.C5H8O2/c1-12(16(19)20)11-18(13(2)17(21)22,14-7-3-4-8-14)15-9-5-6-10-15;1-4(2)5(6)7-3/h11,14-15H,2-10H2,1H3,(H,19,20)(H,21,22);1H2,2-3H3.
What are the key properties of 4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate?
4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate has a molecular weight of 406.52 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dicyclopentyl-2-methyl-5-methylidenehex-2-enedioic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 66956356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).