methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate

C17H30O4 — CID 45276705

IUPACmethyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate
SMILESCOC(=O)C(C)CC(C)/C=C(\C)[C@@H]1CC[C@@](C)(C(C)O)O1
InChIInChI=1S/C17H30O4/c1-11(10-13(3)16(19)20-6)9-12(2)15-7-8-17(5,21-15)14(4)18/h9,11,13-15,18H,7-8,10H2,1-6H3/b12-9+/t11?,13?,14?,15-,17-/m0/s1
InChIKeyDHAIJHWVYRZTHH-KGOHTHSUSA-N
MW298.42 g/mol
LogP3.09
Rot. Bonds6

About methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate

methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate (PubChem CID 45276705) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate
PubChem CID45276705
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate
SMILESCOC(=O)C(C)CC(C)/C=C(\C)[C@@H]1CC[C@@](C)(C(C)O)O1
InChIInChI=1S/C17H30O4/c1-11(10-13(3)16(19)20-6)9-12(2)15-7-8-17(5,21-15)14(4)18/h9,11,13-15,18H,7-8,10H2,1-6H3/b12-9+/t11?,13?,14?,15-,17-/m0/s1
InChIKeyDHAIJHWVYRZTHH-KGOHTHSUSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate?
The IUPAC name of methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate (CID 45276705) is methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate.
What is the SMILES notation for methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate?
The canonical SMILES for methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate is COC(=O)C(C)CC(C)/C=C(\C)[C@@H]1CC[C@@](C)(C(C)O)O1.
What is the InChIKey of methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate?
The InChIKey is DHAIJHWVYRZTHH-KGOHTHSUSA-N. The full InChI is InChI=1S/C17H30O4/c1-11(10-13(3)16(19)20-6)9-12(2)15-7-8-17(5,21-15)14(4)18/h9,11,13-15,18H,7-8,10H2,1-6H3/b12-9+/t11?,13?,14?,15-,17-/m0/s1.
What are the key properties of methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate?
methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoate is sourced from PubChem (CID 45276705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).