ethyl (5S)-5-hydroxy-6-methylhept-6-enoate

C10H18O3 — CID 10987000

IUPACethyl (5S)-5-hydroxy-6-methylhept-6-enoate
SMILESC=C(C)[C@@H](O)CCCC(=O)OCC
InChIInChI=1S/C10H18O3/c1-4-13-10(12)7-5-6-9(11)8(2)3/h9,11H,2,4-7H2,1,3H3/t9-/m0/s1
InChIKeyPXHYGXCNPUVOGP-VIFPVBQESA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds6

About ethyl (5S)-5-hydroxy-6-methylhept-6-enoate

ethyl (5S)-5-hydroxy-6-methylhept-6-enoate (PubChem CID 10987000) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl (5S)-5-hydroxy-6-methylhept-6-enoate.

Molecular Properties

Compound Nameethyl (5S)-5-hydroxy-6-methylhept-6-enoate
PubChem CID10987000
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl (5S)-5-hydroxy-6-methylhept-6-enoate
SMILESC=C(C)[C@@H](O)CCCC(=O)OCC
InChIInChI=1S/C10H18O3/c1-4-13-10(12)7-5-6-9(11)8(2)3/h9,11H,2,4-7H2,1,3H3/t9-/m0/s1
InChIKeyPXHYGXCNPUVOGP-VIFPVBQESA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl (5S)-5-hydroxy-6-methylhept-6-enoate?
The IUPAC name of ethyl (5S)-5-hydroxy-6-methylhept-6-enoate (CID 10987000) is ethyl (5S)-5-hydroxy-6-methylhept-6-enoate.
What is the SMILES notation for ethyl (5S)-5-hydroxy-6-methylhept-6-enoate?
The canonical SMILES for ethyl (5S)-5-hydroxy-6-methylhept-6-enoate is C=C(C)[C@@H](O)CCCC(=O)OCC.
What is the InChIKey of ethyl (5S)-5-hydroxy-6-methylhept-6-enoate?
The InChIKey is PXHYGXCNPUVOGP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18O3/c1-4-13-10(12)7-5-6-9(11)8(2)3/h9,11H,2,4-7H2,1,3H3/t9-/m0/s1.
What are the key properties of ethyl (5S)-5-hydroxy-6-methylhept-6-enoate?
ethyl (5S)-5-hydroxy-6-methylhept-6-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-hydroxy-6-methylhept-6-enoate is sourced from PubChem (CID 10987000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).