9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid

C25H34O6 — CID 19922120

IUPAC9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid
SMILESCOC(=O)/C=C/c1c(C#CCCCCO)cccc1OCCCCCCCCC(=O)O
InChIInChI=1S/C25H34O6/c1-30-25(29)18-17-22-21(13-8-5-6-10-19-26)14-12-15-23(22)31-20-11-7-3-2-4-9-16-24(27)28/h12,14-15,17-18,26H,2-7,9-11,16,19-20H2,1H3,(H,27,28)/b18-17+
InChIKeyUUTZRPAOPAHMTK-ISLYRVAYSA-N
MW430.54 g/mol
LogP4.58
Rot. Bonds15

About 9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid

9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid (PubChem CID 19922120) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid.

Molecular Properties

Compound Name9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid
PubChem CID19922120
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid
SMILESCOC(=O)/C=C/c1c(C#CCCCCO)cccc1OCCCCCCCCC(=O)O
InChIInChI=1S/C25H34O6/c1-30-25(29)18-17-22-21(13-8-5-6-10-19-26)14-12-15-23(22)31-20-11-7-3-2-4-9-16-24(27)28/h12,14-15,17-18,26H,2-7,9-11,16,19-20H2,1H3,(H,27,28)/b18-17+
InChIKeyUUTZRPAOPAHMTK-ISLYRVAYSA-N
XLogP4.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid with MolForge

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Related Compounds

methyl 8-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octanoate
CID 67780421
methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate
CID 54307319
6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 150742680
11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
CID 18796148
13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
CID 18795889
7-(2-methylphenoxy)heptanoic acid
CID 92930643
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
6-(2-fluoro-3-methylphenoxy)hexanoic acid
CID 107655017
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
CID 18796099
methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate
CID 67780195

Frequently Asked Questions

What is the IUPAC name of 9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid?
The IUPAC name of 9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid (CID 19922120) is 9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid.
What is the SMILES notation for 9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid?
The canonical SMILES for 9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid is COC(=O)/C=C/c1c(C#CCCCCO)cccc1OCCCCCCCCC(=O)O.
What is the InChIKey of 9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid?
The InChIKey is UUTZRPAOPAHMTK-ISLYRVAYSA-N. The full InChI is InChI=1S/C25H34O6/c1-30-25(29)18-17-22-21(13-8-5-6-10-19-26)14-12-15-23(22)31-20-11-7-3-2-4-9-16-24(27)28/h12,14-15,17-18,26H,2-7,9-11,16,19-20H2,1H3,(H,27,28)/b18-17+.
What are the key properties of 9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid?
9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid has a molecular weight of 430.54 g/mol, XLogP of 4.58, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(6-hydroxyhex-1-ynyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]nonanoic acid is sourced from PubChem (CID 19922120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).