methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate

C25H34O6 — CID 67780421

IUPACmethyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate
SMILESCOC(=O)/C=C/c1c(C#CCCCCO)cccc1OCCCCCCCC(=O)OC
InChIInChI=1S/C25H34O6/c1-29-24(27)16-9-4-3-7-11-20-31-23-15-12-14-21(13-8-5-6-10-19-26)22(23)17-18-25(28)30-2/h12,14-15,17-18,26H,3-7,9-11,16,19-20H2,1-2H3/b18-17+
InChIKeyYCJFZNLQIQHEBV-ISLYRVAYSA-N
MW430.54 g/mol
LogP4.28
Rot. Bonds14

About methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate

methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate (PubChem CID 67780421) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate
PubChem CID67780421
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Namemethyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate
SMILESCOC(=O)/C=C/c1c(C#CCCCCO)cccc1OCCCCCCCC(=O)OC
InChIInChI=1S/C25H34O6/c1-29-24(27)16-9-4-3-7-11-20-31-23-15-12-14-21(13-8-5-6-10-19-26)22(23)17-18-25(28)30-2/h12,14-15,17-18,26H,3-7,9-11,16,19-20H2,1-2H3/b18-17+
InChIKeyYCJFZNLQIQHEBV-ISLYRVAYSA-N
XLogP4.28
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate with MolForge

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Related Compounds

9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid
CID 19922120
methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate
CID 54307319
methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate
CID 159607965
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
methyl 14-hydroxytetradecanoate
CID 13245690
(3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate
CID 88691780
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
methyl 6-(9-hydroxynonoxy)hexanoate
CID 139893543
methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
CID 102442509
methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate
CID 67780195
methyl 4-(2-fluoro-3-methylphenoxy)butanoate
CID 103988294

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate?
The IUPAC name of methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate (CID 67780421) is methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate.
What is the SMILES notation for methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate?
The canonical SMILES for methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate is COC(=O)/C=C/c1c(C#CCCCCO)cccc1OCCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate?
The InChIKey is YCJFZNLQIQHEBV-ISLYRVAYSA-N. The full InChI is InChI=1S/C25H34O6/c1-29-24(27)16-9-4-3-7-11-20-31-23-15-12-14-21(13-8-5-6-10-19-26)22(23)17-18-25(28)30-2/h12,14-15,17-18,26H,3-7,9-11,16,19-20H2,1-2H3/b18-17+.
What are the key properties of methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate?
methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate has a molecular weight of 430.54 g/mol, XLogP of 4.28, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate is sourced from PubChem (CID 67780421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).