methyl 9,9-diethoxy-6-hydroxynon-7-ynoate

C14H24O5 — CID 135388271

IUPACmethyl 9,9-diethoxy-6-hydroxynon-7-ynoate
SMILESCCOC(C#CC(O)CCCCC(=O)OC)OCC
InChIInChI=1S/C14H24O5/c1-4-18-14(19-5-2)11-10-12(15)8-6-7-9-13(16)17-3/h12,14-15H,4-9H2,1-3H3
InChIKeyPZKAEWHCLPZGHA-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.48
Rot. Bonds9

About methyl 9,9-diethoxy-6-hydroxynon-7-ynoate

methyl 9,9-diethoxy-6-hydroxynon-7-ynoate (PubChem CID 135388271) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 9,9-diethoxy-6-hydroxynon-7-ynoate.

Molecular Properties

Compound Namemethyl 9,9-diethoxy-6-hydroxynon-7-ynoate
PubChem CID135388271
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namemethyl 9,9-diethoxy-6-hydroxynon-7-ynoate
SMILESCCOC(C#CC(O)CCCCC(=O)OC)OCC
InChIInChI=1S/C14H24O5/c1-4-18-14(19-5-2)11-10-12(15)8-6-7-9-13(16)17-3/h12,14-15H,4-9H2,1-3H3
InChIKeyPZKAEWHCLPZGHA-UHFFFAOYSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (12S)-12-hydroxyheptadec-13-ynoate
CID 10424672
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 6-hydroxy-8-phenyloct-7-ynoate
CID 170782800
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate
CID 166582236
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
CID 54453835

Frequently Asked Questions

What is the IUPAC name of methyl 9,9-diethoxy-6-hydroxynon-7-ynoate?
The IUPAC name of methyl 9,9-diethoxy-6-hydroxynon-7-ynoate (CID 135388271) is methyl 9,9-diethoxy-6-hydroxynon-7-ynoate.
What is the SMILES notation for methyl 9,9-diethoxy-6-hydroxynon-7-ynoate?
The canonical SMILES for methyl 9,9-diethoxy-6-hydroxynon-7-ynoate is CCOC(C#CC(O)CCCCC(=O)OC)OCC.
What is the InChIKey of methyl 9,9-diethoxy-6-hydroxynon-7-ynoate?
The InChIKey is PZKAEWHCLPZGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-4-18-14(19-5-2)11-10-12(15)8-6-7-9-13(16)17-3/h12,14-15H,4-9H2,1-3H3.
What are the key properties of methyl 9,9-diethoxy-6-hydroxynon-7-ynoate?
methyl 9,9-diethoxy-6-hydroxynon-7-ynoate has a molecular weight of 272.34 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,9-diethoxy-6-hydroxynon-7-ynoate is sourced from PubChem (CID 135388271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).