7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid

C18H26O4 — CID 21403683

IUPAC7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid
SMILESCCCC(=O)/C=C/C1CCC(O)C1CC#CCCCC(=O)O
InChIInChI=1S/C18H26O4/c1-2-7-15(19)12-10-14-11-13-17(20)16(14)8-5-3-4-6-9-18(21)22/h10,12,14,16-17,20H,2,4,6-9,11,13H2,1H3,(H,21,22)/b12-10+
InChIKeyGRGJGFYUKGQZDN-ZRDIBKRKSA-N
MW306.40 g/mol
LogP2.95
Rot. Bonds8

About 7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid

7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid (PubChem CID 21403683) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid
PubChem CID21403683
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid
SMILESCCCC(=O)/C=C/C1CCC(O)C1CC#CCCCC(=O)O
InChIInChI=1S/C18H26O4/c1-2-7-15(19)12-10-14-11-13-17(20)16(14)8-5-3-4-6-9-18(21)22/h10,12,14,16-17,20H,2,4,6-9,11,13H2,1H3,(H,21,22)/b12-10+
InChIKeyGRGJGFYUKGQZDN-ZRDIBKRKSA-N
XLogP2.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid
CID 21403664
7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid
CID 57257405
8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid
CID 21403608
6-[2-hydroxy-5-(3-oxohex-1-enyl)cyclopentyl]hex-4-enoic acid
CID 57284692
6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid
CID 57257251
8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid
CID 57255641
6-[2-hydroxy-5-[(E)-3-hydroxypent-1-enyl]cyclopentyl]hexanoic acid
CID 21403747
CID 58287840
CID 58287840
7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 123235478
hexadec-5-ynoic acid
CID 15958429
(Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 58806910
7-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxy-4-methylhept-1-enyl)cyclopentyl]hept-5-enoic acid
CID 57008385

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid?
The IUPAC name of 7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid (CID 21403683) is 7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid.
What is the SMILES notation for 7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid?
The canonical SMILES for 7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid is CCCC(=O)/C=C/C1CCC(O)C1CC#CCCCC(=O)O.
What is the InChIKey of 7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid?
The InChIKey is GRGJGFYUKGQZDN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-7-15(19)12-10-14-11-13-17(20)16(14)8-5-3-4-6-9-18(21)22/h10,12,14,16-17,20H,2,4,6-9,11,13H2,1H3,(H,21,22)/b12-10+.
What are the key properties of 7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid?
7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid has a molecular weight of 306.40 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid is sourced from PubChem (CID 21403683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).