(Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid

C29H36O4 — CID 143312312

IUPAC(Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
SMILESCC1(C)C[C@H](/C=C/C(O)CCc2ccc3ccccc3c2)[C@@H](C/C=C\CCCC(=O)O)C1=O
InChIInChI=1S/C29H36O4/c1-29(2)20-24(26(28(29)33)11-5-3-4-6-12-27(31)32)16-18-25(30)17-14-21-13-15-22-9-7-8-10-23(22)19-21/h3,5,7-10,13,15-16,18-19,24-26,30H,4,6,11-12,14,17,20H2,1-2H3,(H,31,32)/b5-3-,18-16+/t24-,25?,26+/m0/s1
InChIKeyTYYDFAIDYVLROA-CCYRKGHGSA-N
MW448.60 g/mol
LogP6.12
Rot. Bonds11

About (Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid (PubChem CID 143312312) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is (Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
PubChem CID143312312
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name(Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
SMILESCC1(C)C[C@H](/C=C/C(O)CCc2ccc3ccccc3c2)[C@@H](C/C=C\CCCC(=O)O)C1=O
InChIInChI=1S/C29H36O4/c1-29(2)20-24(26(28(29)33)11-5-3-4-6-12-27(31)32)16-18-25(30)17-14-21-13-15-22-9-7-8-10-23(22)19-21/h3,5,7-10,13,15-16,18-19,24-26,30H,4,6,11-12,14,17,20H2,1-2H3,(H,31,32)/b5-3-,18-16+/t24-,25?,26+/m0/s1
InChIKeyTYYDFAIDYVLROA-CCYRKGHGSA-N
XLogP6.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.12
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'}

Analyze (Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 11959403
(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 10181497
prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 66602829
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020986
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
(E)-7-[5-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 20527904
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 95065561
7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91175606
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
(Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid
CID 11698536

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid (CID 143312312) is (Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid is CC1(C)C[C@H](/C=C/C(O)CCc2ccc3ccccc3c2)[C@@H](C/C=C\CCCC(=O)O)C1=O.
What is the InChIKey of (Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is TYYDFAIDYVLROA-CCYRKGHGSA-N. The full InChI is InChI=1S/C29H36O4/c1-29(2)20-24(26(28(29)33)11-5-3-4-6-12-27(31)32)16-18-25(30)17-14-21-13-15-22-9-7-8-10-23(22)19-21/h3,5,7-10,13,15-16,18-19,24-26,30H,4,6,11-12,14,17,20H2,1-2H3,(H,31,32)/b5-3-,18-16+/t24-,25?,26+/m0/s1.
What are the key properties of (Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 448.60 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 143312312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).