methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate

C21H32O4 — CID 102456012

IUPACmethyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate
SMILESC=C(CCC=O)CC[C@]1(C)CC[C@@H](C(C)(C)O)/C1=C\C=C\C(=O)OC
InChIInChI=1S/C21H32O4/c1-16(8-7-15-22)11-13-21(4)14-12-17(20(2,3)24)18(21)9-6-10-19(23)25-5/h6,9-10,15,17,24H,1,7-8,11-14H2,2-5H3/b10-6+,18-9+/t17-,21-/m1/s1
InChIKeyGRMHEZANUNVCDN-LSKLNASISA-N
MW348.48 g/mol
LogP4.14
Rot. Bonds9

About methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate

methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate (PubChem CID 102456012) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate.

Molecular Properties

Compound Namemethyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate
PubChem CID102456012
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate
SMILESC=C(CCC=O)CC[C@]1(C)CC[C@@H](C(C)(C)O)/C1=C\C=C\C(=O)OC
InChIInChI=1S/C21H32O4/c1-16(8-7-15-22)11-13-21(4)14-12-17(20(2,3)24)18(21)9-6-10-19(23)25-5/h6,9-10,15,17,24H,1,7-8,11-14H2,2-5H3/b10-6+,18-9+/t17-,21-/m1/s1
InChIKeyGRMHEZANUNVCDN-LSKLNASISA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,10bR)-3-((1S)-1-((2S)-3,6-Dihydro-5-methyl-6-oxo-2H-pyran-2-yl)ethyl)-1,2,3,3a,4,5,8,10b-octahydro-3a,10b-dimethyl-8-(1-methylethylidene)cyclohept(e)indene-7-propanoic acid
CID 451865
(1E,3Z)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 23786459
decyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166626148
octyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166629278
heptyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166633038
nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166634082
hexyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166635534
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 5478970
[(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 23428013
[(3R,3aR,6E,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 23428014
15-Deoxypulic acid
CID 38362192
(1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 38362201

Frequently Asked Questions

What is the IUPAC name of methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate?
The IUPAC name of methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate (CID 102456012) is methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate.
What is the SMILES notation for methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate?
The canonical SMILES for methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate is C=C(CCC=O)CC[C@]1(C)CC[C@@H](C(C)(C)O)/C1=C\C=C\C(=O)OC.
What is the InChIKey of methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate?
The InChIKey is GRMHEZANUNVCDN-LSKLNASISA-N. The full InChI is InChI=1S/C21H32O4/c1-16(8-7-15-22)11-13-21(4)14-12-17(20(2,3)24)18(21)9-6-10-19(23)25-5/h6,9-10,15,17,24H,1,7-8,11-14H2,2-5H3/b10-6+,18-9+/t17-,21-/m1/s1.
What are the key properties of methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate?
methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4E)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(3-methylidene-6-oxohexyl)cyclopentylidene]but-2-enoate is sourced from PubChem (CID 102456012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).