methyl (E)-5-hydroxy-6-methylhept-2-enoate

C9H16O3 — CID 10103614

IUPACmethyl (E)-5-hydroxy-6-methylhept-2-enoate
SMILESCOC(=O)/C=C/CC(O)C(C)C
InChIInChI=1S/C9H16O3/c1-7(2)8(10)5-4-6-9(11)12-3/h4,6-8,10H,5H2,1-3H3/b6-4+
InChIKeySYNUWOANCNCLLY-GQCTYLIASA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds4

About methyl (E)-5-hydroxy-6-methylhept-2-enoate

methyl (E)-5-hydroxy-6-methylhept-2-enoate (PubChem CID 10103614) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (E)-5-hydroxy-6-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-hydroxy-6-methylhept-2-enoate
PubChem CID10103614
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (E)-5-hydroxy-6-methylhept-2-enoate
SMILESCOC(=O)/C=C/CC(O)C(C)C
InChIInChI=1S/C9H16O3/c1-7(2)8(10)5-4-6-9(11)12-3/h4,6-8,10H,5H2,1-3H3/b6-4+
InChIKeySYNUWOANCNCLLY-GQCTYLIASA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-hydroxy-6-methylhept-2-enoate?
The IUPAC name of methyl (E)-5-hydroxy-6-methylhept-2-enoate (CID 10103614) is methyl (E)-5-hydroxy-6-methylhept-2-enoate.
What is the SMILES notation for methyl (E)-5-hydroxy-6-methylhept-2-enoate?
The canonical SMILES for methyl (E)-5-hydroxy-6-methylhept-2-enoate is COC(=O)/C=C/CC(O)C(C)C.
What is the InChIKey of methyl (E)-5-hydroxy-6-methylhept-2-enoate?
The InChIKey is SYNUWOANCNCLLY-GQCTYLIASA-N. The full InChI is InChI=1S/C9H16O3/c1-7(2)8(10)5-4-6-9(11)12-3/h4,6-8,10H,5H2,1-3H3/b6-4+.
What are the key properties of methyl (E)-5-hydroxy-6-methylhept-2-enoate?
methyl (E)-5-hydroxy-6-methylhept-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-hydroxy-6-methylhept-2-enoate is sourced from PubChem (CID 10103614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).