dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate

C11H16O5 — CID 177420507

IUPACdimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate
SMILESCOC(=O)/C=C/[C@@H](O)/C(C)=C\CC(=O)OC
InChIInChI=1S/C11H16O5/c1-8(4-6-10(13)15-2)9(12)5-7-11(14)16-3/h4-5,7,9,12H,6H2,1-3H3/b7-5+,8-4-/t9-/m1/s1
InChIKeyFSSHVBCCKUTJRO-LYJYIUSUSA-N
MW228.24 g/mol
LogP0.59
Rot. Bonds5

About dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate

dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate (PubChem CID 177420507) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate
PubChem CID177420507
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namedimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate
SMILESCOC(=O)/C=C/[C@@H](O)/C(C)=C\CC(=O)OC
InChIInChI=1S/C11H16O5/c1-8(4-6-10(13)15-2)9(12)5-7-11(14)16-3/h4-5,7,9,12H,6H2,1-3H3/b7-5+,8-4-/t9-/m1/s1
InChIKeyFSSHVBCCKUTJRO-LYJYIUSUSA-N
XLogP0.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate with MolForge

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Related Compounds

methyl 4-methoxypent-3-enoate
CID 131857194
methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate
CID 11195586
methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate
CID 11723324
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl 4-bromopent-2-enoate
CID 54128087
methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate
CID 135024558
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059
methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate
CID 177392649
methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
CID 10977424
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate?
The IUPAC name of dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate (CID 177420507) is dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate.
What is the SMILES notation for dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate?
The canonical SMILES for dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate is COC(=O)/C=C/[C@@H](O)/C(C)=C\CC(=O)OC.
What is the InChIKey of dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate?
The InChIKey is FSSHVBCCKUTJRO-LYJYIUSUSA-N. The full InChI is InChI=1S/C11H16O5/c1-8(4-6-10(13)15-2)9(12)5-7-11(14)16-3/h4-5,7,9,12H,6H2,1-3H3/b7-5+,8-4-/t9-/m1/s1.
What are the key properties of dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate?
dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate has a molecular weight of 228.24 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,4R,5Z)-4-hydroxy-5-methylocta-2,5-dienedioate is sourced from PubChem (CID 177420507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).