7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid

C25H34O4 — CID 91291539

IUPAC7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(=O)CCC1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C25H34O4/c26-23-17-16-21(22(23)10-6-1-2-7-11-24(27)28)18-12-14-20(15-13-18)25(29)19-8-4-3-5-9-19/h1,6,12-15,19,21-22,25,29H,2-5,7-11,16-17H2,(H,27,28)/t21?,22-,25?/m1/s1
InChIKeyHABFHEFWYGIYLQ-SMCIBBBJSA-N
MW398.54 g/mol
LogP5.56
Rot. Bonds9

About 7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid

7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 91291539) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID91291539
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(=O)CCC1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C25H34O4/c26-23-17-16-21(22(23)10-6-1-2-7-11-24(27)28)18-12-14-20(15-13-18)25(29)19-8-4-3-5-9-19/h1,6,12-15,19,21-22,25,29H,2-5,7-11,16-17H2,(H,27,28)/t21?,22-,25?/m1/s1
InChIKeyHABFHEFWYGIYLQ-SMCIBBBJSA-N
XLogP5.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
CID 91163041
7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465580
7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 91589536
7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91543684
(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
CID 70865884
3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid
CID 143552435
7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid
CID 70601829
(E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid
CID 166639908
(Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal
CID 129084044
(Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 58894604
methyl (E)-7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 23549467
methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 69352402

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 91291539) is 7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1C(=O)CCC1c1ccc(C(O)C2CCCCC2)cc1.
What is the InChIKey of 7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is HABFHEFWYGIYLQ-SMCIBBBJSA-N. The full InChI is InChI=1S/C25H34O4/c26-23-17-16-21(22(23)10-6-1-2-7-11-24(27)28)18-12-14-20(15-13-18)25(29)19-8-4-3-5-9-19/h1,6,12-15,19,21-22,25,29H,2-5,7-11,16-17H2,(H,27,28)/t21?,22-,25?/m1/s1.
What are the key properties of 7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 398.54 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91291539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).