7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid

C22H36O4 — CID 57177406

IUPAC7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid
SMILESC=CC(O)(CC=C[C@H]1CCC[C@@H]1CC=CCC(O)CC(=O)O)CCCC
InChIInChI=1S/C22H36O4/c1-3-5-15-22(26,4-2)16-9-13-19-12-8-11-18(19)10-6-7-14-20(23)17-21(24)25/h4,6-7,9,13,18-20,23,26H,2-3,5,8,10-12,14-17H2,1H3,(H,24,25)/t18-,19+,20?,22?/m0/s1
InChIKeyHBWMCSOYULFTNH-QRMBVLBGSA-N
MW364.53 g/mol
LogP4.63
Rot. Bonds13

About 7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid

7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid (PubChem CID 57177406) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid
PubChem CID57177406
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid
SMILESC=CC(O)(CC=C[C@H]1CCC[C@@H]1CC=CCC(O)CC(=O)O)CCCC
InChIInChI=1S/C22H36O4/c1-3-5-15-22(26,4-2)16-9-13-19-12-8-11-18(19)10-6-7-14-20(23)17-21(24)25/h4,6-7,9,13,18-20,23,26H,2-3,5,8,10-12,14-17H2,1H3,(H,24,25)/t18-,19+,20?,22?/m0/s1
InChIKeyHBWMCSOYULFTNH-QRMBVLBGSA-N
XLogP4.63
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid?
The IUPAC name of 7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid (CID 57177406) is 7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid is C=CC(O)(CC=C[C@H]1CCC[C@@H]1CC=CCC(O)CC(=O)O)CCCC.
What is the InChIKey of 7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid?
The InChIKey is HBWMCSOYULFTNH-QRMBVLBGSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-5-15-22(26,4-2)16-9-13-19-12-8-11-18(19)10-6-7-14-20(23)17-21(24)25/h4,6-7,9,13,18-20,23,26H,2-3,5,8,10-12,14-17H2,1H3,(H,24,25)/t18-,19+,20?,22?/m0/s1.
What are the key properties of 7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid?
7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid has a molecular weight of 364.53 g/mol, XLogP of 4.63, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid is sourced from PubChem (CID 57177406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).