2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

C22H38O5 — CID 21450495

IUPAC2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(O)/C=C/C1CCC2(OCCO2)C1C(CCCCC)C(=O)O
InChIInChI=1S/C22H38O5/c1-3-5-7-9-18(23)12-11-17-13-14-22(26-15-16-27-22)20(17)19(21(24)25)10-8-6-4-2/h11-12,17-20,23H,3-10,13-16H2,1-2H3,(H,24,25)/b12-11+
InChIKeyRSQSULHRRFCMSE-VAWYXSNFSA-N
MW382.54 g/mol
LogP4.53
Rot. Bonds12

About 2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 21450495) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID21450495
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(O)/C=C/C1CCC2(OCCO2)C1C(CCCCC)C(=O)O
InChIInChI=1S/C22H38O5/c1-3-5-7-9-18(23)12-11-17-13-14-22(26-15-16-27-22)20(17)19(21(24)25)10-8-6-4-2/h11-12,17-20,23H,3-10,13-16H2,1-2H3,(H,24,25)/b12-11+
InChIKeyRSQSULHRRFCMSE-VAWYXSNFSA-N
XLogP4.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1(3)-glyceryl-PGD2
CID 24778487
Prostaglandin D2-1-glyceryl ester
CID 53481917
11-Deoxyprostaglandin F1alpha
CID 5283069
9R,15S-dihydroxy-13E-prostaenoic acid
CID 5283071
2-glyceryl-PGD2
CID 24778486
Alprostadil ethyl ester
CID 9800148
Mexiprostil
CID 6436041
(Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
CID 90678569
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 67518862
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoic acid
CID 68141218
methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate
CID 90673601
Nobiprostolan
CID 11719714

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 21450495) is 2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.
What is the SMILES notation for 2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is CCCCCC(O)/C=C/C1CCC2(OCCO2)C1C(CCCCC)C(=O)O.
What is the InChIKey of 2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is RSQSULHRRFCMSE-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-5-7-9-18(23)12-11-17-13-14-22(26-15-16-27-22)20(17)19(21(24)25)10-8-6-4-2/h11-12,17-20,23H,3-10,13-16H2,1-2H3,(H,24,25)/b12-11+.
What are the key properties of 2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 382.54 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 21450495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).