(Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid

C25H44O3 — CID 59915121

IUPAC(Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid
SMILESCCCCC[C@H](O)CCC1C[C@@H]2C[C@H]([C@@H]1C/C=C\CCCCC(=O)O)C2(C)C
InChIInChI=1S/C25H44O3/c1-4-5-9-12-21(26)16-15-19-17-20-18-23(25(20,2)3)22(19)13-10-7-6-8-11-14-24(27)28/h7,10,19-23,26H,4-6,8-9,11-18H2,1-3H3,(H,27,28)/b10-7-/t19?,20-,21+,22-,23-/m1/s1
InChIKeyANZPGTPIYVKVMH-PCVLXEPUSA-N
MW392.62 g/mol
LogP6.60
Rot. Bonds14

About (Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid

(Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid (PubChem CID 59915121) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is (Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid.

Molecular Properties

Compound Name(Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid
PubChem CID59915121
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name(Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid
SMILESCCCCC[C@H](O)CCC1C[C@@H]2C[C@H]([C@@H]1C/C=C\CCCCC(=O)O)C2(C)C
InChIInChI=1S/C25H44O3/c1-4-5-9-12-21(26)16-15-19-17-20-18-23(25(20,2)3)22(19)13-10-7-6-8-11-14-24(27)28/h7,10,19-23,26H,4-6,8-9,11-18H2,1-3H3,(H,27,28)/b10-7-/t19?,20-,21+,22-,23-/m1/s1
InChIKeyANZPGTPIYVKVMH-PCVLXEPUSA-N
XLogP6.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 166640030
(Z)-7-[(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 133126732
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
(Z)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 35022708
(Z)-9-[(1S,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 134812236
(E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol
CID 10172424
(Z)-8-[6-[(E,3R)-3-hydroxyoct-1-enyl]-2,3-diazabicyclo[2.2.1]heptan-5-yl]oct-6-enoic acid
CID 134985440
(E)-13-hydroxyhexadec-6-enoic acid
CID 87224864
(Z)-15-hydroxyoctadec-6-enoic acid
CID 87225177
(Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoic acid
CID 70621112

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid?
The IUPAC name of (Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid (CID 59915121) is (Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid.
What is the SMILES notation for (Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid?
The canonical SMILES for (Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid is CCCCC[C@H](O)CCC1C[C@@H]2C[C@H]([C@@H]1C/C=C\CCCCC(=O)O)C2(C)C.
What is the InChIKey of (Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid?
The InChIKey is ANZPGTPIYVKVMH-PCVLXEPUSA-N. The full InChI is InChI=1S/C25H44O3/c1-4-5-9-12-21(26)16-15-19-17-20-18-23(25(20,2)3)22(19)13-10-7-6-8-11-14-24(27)28/h7,10,19-23,26H,4-6,8-9,11-18H2,1-3H3,(H,27,28)/b10-7-/t19?,20-,21+,22-,23-/m1/s1.
What are the key properties of (Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid?
(Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid has a molecular weight of 392.62 g/mol, XLogP of 6.60, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid is sourced from PubChem (CID 59915121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).