methyl (E,4S)-4-hydroxynon-2-enoate

C10H18O3 — CID 169408597

IUPACmethyl (E,4S)-4-hydroxynon-2-enoate
SMILESCCCCC[C@H](O)/C=C/C(=O)OC
InChIInChI=1S/C10H18O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h7-9,11H,3-6H2,1-2H3/b8-7+/t9-/m0/s1
InChIKeyKHWJRDOTQVENHO-FLOXNTQESA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds6

About methyl (E,4S)-4-hydroxynon-2-enoate

methyl (E,4S)-4-hydroxynon-2-enoate (PubChem CID 169408597) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl (E,4S)-4-hydroxynon-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-hydroxynon-2-enoate
PubChem CID169408597
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl (E,4S)-4-hydroxynon-2-enoate
SMILESCCCCC[C@H](O)/C=C/C(=O)OC
InChIInChI=1S/C10H18O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h7-9,11H,3-6H2,1-2H3/b8-7+/t9-/m0/s1
InChIKeyKHWJRDOTQVENHO-FLOXNTQESA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-hydroxyoct-2-enoate
CID 12872059
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (E)-4-hexyldec-2-enoate
CID 129015528
dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate
CID 154115140
methyl (E,4R)-4-methyldec-2-enoate
CID 24746221
methyl 4-hydroxydodeca-2,6-dienoate
CID 71332064
4-hydroxyheptacos-2-enoic acid
CID 88698148
sodium 4-hydroxynon-2-enoate
CID 88690451
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (E)-5-hydroxydec-2-enoate
CID 134979817
methyl 6-hydroxytetradec-2-en-4-ynoate
CID 23267308
(E)-1-(methoxymethoxy)oct-1-en-3-ol
CID 11745383

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-hydroxynon-2-enoate?
The IUPAC name of methyl (E,4S)-4-hydroxynon-2-enoate (CID 169408597) is methyl (E,4S)-4-hydroxynon-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-hydroxynon-2-enoate?
The canonical SMILES for methyl (E,4S)-4-hydroxynon-2-enoate is CCCCC[C@H](O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E,4S)-4-hydroxynon-2-enoate?
The InChIKey is KHWJRDOTQVENHO-FLOXNTQESA-N. The full InChI is InChI=1S/C10H18O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h7-9,11H,3-6H2,1-2H3/b8-7+/t9-/m0/s1.
What are the key properties of methyl (E,4S)-4-hydroxynon-2-enoate?
methyl (E,4S)-4-hydroxynon-2-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 methyl (E,4S)-4-hydroxynon-2-enoate is sourced from PubChem (CID 169408597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).