8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid

C21H36O6 — CID 172864103

IUPAC8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid
SMILESCCCC(CCC(=O)O)C1C(O)CCC1C=CC(O)C(C)CCCC(=O)O
InChIInChI=1S/C21H36O6/c1-3-5-15(10-13-20(26)27)21-16(9-12-18(21)23)8-11-17(22)14(2)6-4-7-19(24)25/h8,11,14-18,21-23H,3-7,9-10,12-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZTFQFQPBQNMNIB-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.46
Rot. Bonds13

About 8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid

8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid (PubChem CID 172864103) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid.

Molecular Properties

Compound Name8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid
PubChem CID172864103
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid
SMILESCCCC(CCC(=O)O)C1C(O)CCC1C=CC(O)C(C)CCCC(=O)O
InChIInChI=1S/C21H36O6/c1-3-5-15(10-13-20(26)27)21-16(9-12-18(21)23)8-11-17(22)14(2)6-4-7-19(24)25/h8,11,14-18,21-23H,3-7,9-10,12-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZTFQFQPBQNMNIB-UHFFFAOYSA-N
XLogP3.46
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid with MolForge

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Related Compounds

7-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxy-4-methylhept-1-enyl)cyclopentyl]hept-5-enoic acid
CID 57008385
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474637
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474422
(E)-7-[2-[(Z)-4-ethyl-3-hydroxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 149434844
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 70586309
6-[2-hydroxy-5-[(E)-3-hydroxypent-1-enyl]cyclopentyl]hexanoic acid
CID 21403747
8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid
CID 21403608
7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid
CID 155027432
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 102059902
5-[(4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid;methanesulfonamide
CID 70486966
(Z)-7-[2-hydroxy-5-[(E)-3-hydroxydec-1-enyl]cyclopentyl]hept-4-enoic acid
CID 154004373
(E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid
CID 70570860

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid?
The IUPAC name of 8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid (CID 172864103) is 8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid.
What is the SMILES notation for 8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid?
The canonical SMILES for 8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid is CCCC(CCC(=O)O)C1C(O)CCC1C=CC(O)C(C)CCCC(=O)O.
What is the InChIKey of 8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid?
The InChIKey is ZTFQFQPBQNMNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-3-5-15(10-13-20(26)27)21-16(9-12-18(21)23)8-11-17(22)14(2)6-4-7-19(24)25/h8,11,14-18,21-23H,3-7,9-10,12-13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid?
8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid has a molecular weight of 384.51 g/mol, XLogP of 3.46, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1-carboxyhexan-3-yl)-3-hydroxycyclopentyl]-6-hydroxy-5-methyloct-7-enoic acid is sourced from PubChem (CID 172864103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).