ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid

C25H40O4 — CID 144918300

IUPACethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
SMILESCC.O=C(O)CCC/C=C\C[C@H]1CC[C@@H](O)C1CC[C@@H](O)CCc1ccccc1
InChIInChI=1S/C23H34O4.C2H6/c24-20(14-12-18-8-4-3-5-9-18)15-16-21-19(13-17-22(21)25)10-6-1-2-7-11-23(26)27;1-2/h1,3-6,8-9,19-22,24-25H,2,7,10-17H2,(H,26,27);1-2H3/b6-1-;/t19-,20-,21?,22+;/m0./s1
InChIKeyPVTAEBBLYSENQK-KBXZLYERSA-N
MW404.59 g/mol
LogP5.37
Rot. Bonds12

About ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid

ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid (PubChem CID 144918300) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Nameethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
PubChem CID144918300
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Nameethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
SMILESCC.O=C(O)CCC/C=C\C[C@H]1CC[C@@H](O)C1CC[C@@H](O)CCc1ccccc1
InChIInChI=1S/C23H34O4.C2H6/c24-20(14-12-18-8-4-3-5-9-18)15-16-21-19(13-17-22(21)25)10-6-1-2-7-11-23(26)27;1-2/h1,3-6,8-9,19-22,24-25H,2,7,10-17H2,(H,26,27);1-2H3/b6-1-;/t19-,20-,21?,22+;/m0./s1
InChIKeyPVTAEBBLYSENQK-KBXZLYERSA-N
XLogP5.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.37
H-Bond Donors ≤ 53
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 ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91163530
butane;ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-methoxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
CID 143063574
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoic acid
CID 142078244
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-methylcyclopentyl]hept-5-enoic acid
CID 118372718
7-[5-hydroxy-2-(3-hydroxy-5-phenylpentyl)-3-methylcyclopentyl]hept-5-enoic acid
CID 123405153
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 91445561
2-[(1R,2S,5S)-2-hydroxy-5-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]acetic acid
CID 22798080
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026721
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid (CID 144918300) is ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid is CC.O=C(O)CCC/C=C\C[C@H]1CC[C@@H](O)C1CC[C@@H](O)CCc1ccccc1.
What is the InChIKey of ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is PVTAEBBLYSENQK-KBXZLYERSA-N. The full InChI is InChI=1S/C23H34O4.C2H6/c24-20(14-12-18-8-4-3-5-9-18)15-16-21-19(13-17-22(21)25)10-6-1-2-7-11-23(26)27;1-2/h1,3-6,8-9,19-22,24-25H,2,7,10-17H2,(H,26,27);1-2H3/b6-1-;/t19-,20-,21?,22+;/m0./s1.
What are the key properties of ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid?
ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 404.59 g/mol, XLogP of 5.37, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 144918300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).