methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate

C15H24O5 — CID 142641323

IUPACmethyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate
SMILESCOC(=O)CCC1(O)C=CC=C(OCCCCCO)C1
InChIInChI=1S/C15H24O5/c1-19-14(17)7-9-15(18)8-5-6-13(12-15)20-11-4-2-3-10-16/h5-6,8,16,18H,2-4,7,9-12H2,1H3
InChIKeyZOQNVHCQRIDSFY-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.69
Rot. Bonds9

About methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate

methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate (PubChem CID 142641323) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate
PubChem CID142641323
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namemethyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate
SMILESCOC(=O)CCC1(O)C=CC=C(OCCCCCO)C1
InChIInChI=1S/C15H24O5/c1-19-14(17)7-9-15(18)8-5-6-13(12-15)20-11-4-2-3-10-16/h5-6,8,16,18H,2-4,7,9-12H2,1H3
InChIKeyZOQNVHCQRIDSFY-UHFFFAOYSA-N
XLogP1.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate
CID 71219273
methyl 14-hydroxytetradecanoate
CID 13245690
methyl 6-(9-hydroxynonoxy)hexanoate
CID 139893543
3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate
CID 10546340
methyl 2-(5-hydroxypentoxy)acetate
CID 71343712
methyl 7-hydroxy-4,4-dimethylheptanoate
CID 174794936
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
methyl 5-[3-(3-hydroxypropyl)phenoxy]pentanoate
CID 10400711
methyl 15-hydroxy-12-oxopentadecanoate
CID 18183464
methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate
CID 86704417
dimethyl dotriacontanedioate
CID 14325565

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate?
The IUPAC name of methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate (CID 142641323) is methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate.
What is the SMILES notation for methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate?
The canonical SMILES for methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate is COC(=O)CCC1(O)C=CC=C(OCCCCCO)C1.
What is the InChIKey of methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate?
The InChIKey is ZOQNVHCQRIDSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-19-14(17)7-9-15(18)8-5-6-13(12-15)20-11-4-2-3-10-16/h5-6,8,16,18H,2-4,7,9-12H2,1H3.
What are the key properties of methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate?
methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate has a molecular weight of 284.35 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate is sourced from PubChem (CID 142641323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).