4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane

C23H32O3 — CID 144555051

IUPAC4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane
SMILESCC#CCCC/C=C/C1CCCC1.O=C(O)CCCc1ccccc1O
InChIInChI=1S/C13H20.C10H12O3/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;11-9-6-2-1-4-8(9)5-3-7-10(12)13/h7,10,13H,4-6,8-9,11-12H2,1H3;1-2,4,6,11H,3,5,7H2,(H,12,13)/b10-7+;
InChIKeyDTTPWOIDLKGBKD-HCUGZAAXSA-N
MW356.51 g/mol
LogP5.73
Rot. Bonds8

About 4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane

4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane (PubChem CID 144555051) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane
PubChem CID144555051
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane
SMILESCC#CCCC/C=C/C1CCCC1.O=C(O)CCCc1ccccc1O
InChIInChI=1S/C13H20.C10H12O3/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;11-9-6-2-1-4-8(9)5-3-7-10(12)13/h7,10,13H,4-6,8-9,11-12H2,1H3;1-2,4,6,11H,3,5,7H2,(H,12,13)/b10-7+;
InChIKeyDTTPWOIDLKGBKD-HCUGZAAXSA-N
XLogP5.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-cyclopentylhept-6-enoic acid
CID 20506982
[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid
CID 145386551
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 144778345
but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide
CID 143888993
[(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate
CID 143896573
7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid
CID 129111476
cyclopentylmethanol;ethane;methyl 4-(2-hydroxyphenyl)butanoate
CID 144555066
non-7-ynoic acid
CID 549239
6-(2-hydroxyphenyl)-2-methylhexan-3-one
CID 83930520
[(E)-5-cyclopentylpent-4-enyl]benzene;(Z)-N-ethylhept-5-enamide;tris(oxan-2-ol)
CID 145386549
1-cyclopentyl-5-phenylpent-1-en-3-one;hydron
CID 174426915

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane?
The IUPAC name of 4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane (CID 144555051) is 4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane.
What is the SMILES notation for 4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane?
The canonical SMILES for 4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane is CC#CCCC/C=C/C1CCCC1.O=C(O)CCCc1ccccc1O.
What is the InChIKey of 4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane?
The InChIKey is DTTPWOIDLKGBKD-HCUGZAAXSA-N. The full InChI is InChI=1S/C13H20.C10H12O3/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;11-9-6-2-1-4-8(9)5-3-7-10(12)13/h7,10,13H,4-6,8-9,11-12H2,1H3;1-2,4,6,11H,3,5,7H2,(H,12,13)/b10-7+;.
What are the key properties of 4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane?
4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane has a molecular weight of 356.51 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane is sourced from PubChem (CID 144555051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).