methyl 3-hydroxy-7-phenoxyheptanoate

C14H20O4 — CID 18767528

IUPACmethyl 3-hydroxy-7-phenoxyheptanoate
SMILESCOC(=O)CC(O)CCCCOc1ccccc1
InChIInChI=1S/C14H20O4/c1-17-14(16)11-12(15)7-5-6-10-18-13-8-3-2-4-9-13/h2-4,8-9,12,15H,5-7,10-11H2,1H3
InChIKeyWETVDJYPFNPACJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.16
Rot. Bonds8

About methyl 3-hydroxy-7-phenoxyheptanoate

methyl 3-hydroxy-7-phenoxyheptanoate (PubChem CID 18767528) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 3-hydroxy-7-phenoxyheptanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-7-phenoxyheptanoate
PubChem CID18767528
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 3-hydroxy-7-phenoxyheptanoate
SMILESCOC(=O)CC(O)CCCCOc1ccccc1
InChIInChI=1S/C14H20O4/c1-17-14(16)11-12(15)7-5-6-10-18-13-8-3-2-4-9-13/h2-4,8-9,12,15H,5-7,10-11H2,1H3
InChIKeyWETVDJYPFNPACJ-UHFFFAOYSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate
CID 134918879
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
phenyl 3-hydroxyheptanoate
CID 174418768
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
9-phenoxynon-1-en-4-ol
CID 86063840
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
tert-butyl 3-tert-butyl-7-phenoxyheptanoate
CID 71048741
1,5-diphenoxypentan-3-ol
CID 5314309
6-phenoxyhexane-1,3-diol
CID 71343394
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154
3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-7-phenoxyheptanoate?
The IUPAC name of methyl 3-hydroxy-7-phenoxyheptanoate (CID 18767528) is methyl 3-hydroxy-7-phenoxyheptanoate.
What is the SMILES notation for methyl 3-hydroxy-7-phenoxyheptanoate?
The canonical SMILES for methyl 3-hydroxy-7-phenoxyheptanoate is COC(=O)CC(O)CCCCOc1ccccc1.
What is the InChIKey of methyl 3-hydroxy-7-phenoxyheptanoate?
The InChIKey is WETVDJYPFNPACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-17-14(16)11-12(15)7-5-6-10-18-13-8-3-2-4-9-13/h2-4,8-9,12,15H,5-7,10-11H2,1H3.
What are the key properties of methyl 3-hydroxy-7-phenoxyheptanoate?
methyl 3-hydroxy-7-phenoxyheptanoate has a molecular weight of 252.31 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-7-phenoxyheptanoate is sourced from PubChem (CID 18767528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).