4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate

C29H30O8 — CID 161012283

IUPAC4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate
SMILESCOC(=O)c1ccc(OC/C=C/C#CCCO)cc1.O=C(O)c1ccc(OC/C=C/C#CCCO)cc1
InChIInChI=1S/C15H16O4.C14H14O4/c1-18-15(17)13-7-9-14(10-8-13)19-12-6-4-2-3-5-11-16;15-10-4-2-1-3-5-11-18-13-8-6-12(7-9-13)14(16)17/h4,6-10,16H,5,11-12H2,1H3;3,5-9,15H,4,10-11H2,(H,16,17)/b6-4+;5-3+
InChIKeyTXGXPCZXNYKNAY-CKDYXRPTSA-N
MW506.55 g/mol
LogP3.50
Rot. Bonds10

About 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate

4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate (PubChem CID 161012283) has the molecular formula C29H30O8 and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate.

Molecular Properties

Compound Name4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate
PubChem CID161012283
Molecular FormulaC29H30O8
Molecular Weight506.55 g/mol
Exact Mass506.19
IUPAC Name4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate
SMILESCOC(=O)c1ccc(OC/C=C/C#CCCO)cc1.O=C(O)c1ccc(OC/C=C/C#CCCO)cc1
InChIInChI=1S/C15H16O4.C14H14O4/c1-18-15(17)13-7-9-14(10-8-13)19-12-6-4-2-3-5-11-16;15-10-4-2-1-3-5-11-18-13-8-6-12(7-9-13)14(16)17/h4,6-10,16H,5,11-12H2,1H3;3,5-9,15H,4,10-11H2,(H,16,17)/b6-4+;5-3+
InChIKeyTXGXPCZXNYKNAY-CKDYXRPTSA-N
XLogP3.50
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate with MolForge

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Related Compounds

methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 143958960
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid
CID 143958984
4-(8-hydroxy-4-methylocta-2,5-dienoxy)benzoic acid
CID 90765941
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate
CID 59323961
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate?
The IUPAC name of 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate (CID 161012283) is 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate.
What is the SMILES notation for 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate?
The canonical SMILES for 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate is COC(=O)c1ccc(OC/C=C/C#CCCO)cc1.O=C(O)c1ccc(OC/C=C/C#CCCO)cc1.
What is the InChIKey of 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate?
The InChIKey is TXGXPCZXNYKNAY-CKDYXRPTSA-N. The full InChI is InChI=1S/C15H16O4.C14H14O4/c1-18-15(17)13-7-9-14(10-8-13)19-12-6-4-2-3-5-11-16;15-10-4-2-1-3-5-11-18-13-8-6-12(7-9-13)14(16)17/h4,6-10,16H,5,11-12H2,1H3;3,5-9,15H,4,10-11H2,(H,16,17)/b6-4+;5-3+.
What are the key properties of 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate?
4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate has a molecular weight of 506.55 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate is sourced from PubChem (CID 161012283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).