ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate

C13H24O3 — CID 134964545

IUPACethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate
SMILESC=C[C@H](C)C(O)CCC(C)(C)C(=O)OCC
InChIInChI=1S/C13H24O3/c1-6-10(3)11(14)8-9-13(4,5)12(15)16-7-2/h6,10-11,14H,1,7-9H2,2-5H3/t10-,11?/m0/s1
InChIKeyMSXCLSJIVYFWFX-VUWPPUDQSA-N
MW228.33 g/mol
LogP2.54
Rot. Bonds7

About ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate

ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate (PubChem CID 134964545) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate.

Molecular Properties

Compound Nameethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate
PubChem CID134964545
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate
SMILESC=C[C@H](C)C(O)CCC(C)(C)C(=O)OCC
InChIInChI=1S/C13H24O3/c1-6-10(3)11(14)8-9-13(4,5)12(15)16-7-2/h6,10-11,14H,1,7-9H2,2-5H3/t10-,11?/m0/s1
InChIKeyMSXCLSJIVYFWFX-VUWPPUDQSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate
CID 101442847
Ethyl 5-hydroxy-2,2-dimethyloct-7-enoate
CID 101473123
diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate
CID 134861208
ethyl (6R)-5-hydroxy-2,2,6-trimethyloct-7-enoate
CID 134964543
(4S,6S)-6-((R)-4-hydroxyhept-6-en-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865230
propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate
CID 162403588
5-Hydroxy-2,2-bis(prop-1-enyl)heptanoic acid
CID 54184574
(6S,7S,9E,12R)-6-hydroxy-12-isopropyl-7-methyloxacyclododec-9-en-2-one
CID 56949872
Ethyl 4,5-dihydroxy-3-methylnon-8-enoate
CID 57314911
tert-butyl (3S,5S,6R,7S,8S)-5-hydroxy-3,4,4,6,7,8-hexamethylundec-10-enoate
CID 58795465
Ethyl 1-allyl-4-hydroxycyclohexanecarboxylate
CID 67225352
Propan-2-yl 5-hydroxy-2,2,4,6-tetramethyl-3-propan-2-yloxynon-8-enoate
CID 88186558

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate?
The IUPAC name of ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate (CID 134964545) is ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate.
What is the SMILES notation for ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate?
The canonical SMILES for ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate is C=C[C@H](C)C(O)CCC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate?
The InChIKey is MSXCLSJIVYFWFX-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-10(3)11(14)8-9-13(4,5)12(15)16-7-2/h6,10-11,14H,1,7-9H2,2-5H3/t10-,11?/m0/s1.
What are the key properties of ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate?
ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate has a molecular weight of 228.33 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate is sourced from PubChem (CID 134964545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).