methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate

C9H16O3 — CID 11084337

IUPACmethyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
SMILESCC[C@@H](O)[C@@H](C)/C=C/C(=O)OC
InChIInChI=1S/C9H16O3/c1-4-8(10)7(2)5-6-9(11)12-3/h5-8,10H,4H2,1-3H3/b6-5+/t7-,8+/m0/s1
InChIKeyXTFBSCRUVAENGW-LXBADBFVSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds4

About methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate

methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate (PubChem CID 11084337) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
PubChem CID11084337
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
SMILESCC[C@@H](O)[C@@H](C)/C=C/C(=O)OC
InChIInChI=1S/C9H16O3/c1-4-8(10)7(2)5-6-9(11)12-3/h5-8,10H,4H2,1-3H3/b6-5+/t7-,8+/m0/s1
InChIKeyXTFBSCRUVAENGW-LXBADBFVSA-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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Related Compounds

(E)-6-hydroxy-5-methyloct-3-en-2-one
CID 21022275
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate
CID 71358367
methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
CID 5325248
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443
methyl 4-bromopent-2-enoate
CID 54128087
methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate
CID 135024558
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059
(4S,5R)-5-hydroxy-4-methylhept-2-enal
CID 173171870
methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate
CID 100950695

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate?
The IUPAC name of methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate (CID 11084337) is methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate.
What is the SMILES notation for methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate?
The canonical SMILES for methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate is CC[C@@H](O)[C@@H](C)/C=C/C(=O)OC.
What is the InChIKey of methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate?
The InChIKey is XTFBSCRUVAENGW-LXBADBFVSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(10)7(2)5-6-9(11)12-3/h5-8,10H,4H2,1-3H3/b6-5+/t7-,8+/m0/s1.
What are the key properties of methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate?
methyl (E,4S,5R)-5-hydroxy-4-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,4S,5R)-5-hydroxy-4-methylhept-2-enoate is sourced from PubChem (CID 11084337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).