[(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate

C25H44O4 — CID 70607210

IUPAC[(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate
SMILESCCCCCCCC/C=C/[C@H]1CCC[C@@H]1C/C=C\CCCC(O)(O)COC(C)=O
InChIInChI=1S/C25H44O4/c1-3-4-5-6-7-8-9-12-16-23-18-15-19-24(23)17-13-10-11-14-20-25(27,28)21-29-22(2)26/h10,12-13,16,23-24,27-28H,3-9,11,14-15,17-21H2,1-2H3/b13-10-,16-12+/t23-,24-/m0/s1
InChIKeyHLPSMPQLYKEULL-NBQCTZGWSA-N
MW408.62 g/mol
LogP6.07
Rot. Bonds16

About [(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate

[(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate (PubChem CID 70607210) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is [(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate.

Molecular Properties

Compound Name[(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate
PubChem CID70607210
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name[(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate
SMILESCCCCCCCC/C=C/[C@H]1CCC[C@@H]1C/C=C\CCCC(O)(O)COC(C)=O
InChIInChI=1S/C25H44O4/c1-3-4-5-6-7-8-9-12-16-23-18-15-19-24(23)17-13-10-11-14-20-25(27,28)21-29-22(2)26/h10,12-13,16,23-24,27-28H,3-9,11,14-15,17-21H2,1-2H3/b13-10-,16-12+/t23-,24-/m0/s1
InChIKeyHLPSMPQLYKEULL-NBQCTZGWSA-N
XLogP6.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate with MolForge

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Related Compounds

trans-(1S,2R)-1-dec-1-enyl-2-hept-2-enylcyclopentane
CID 54243743
(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257
8-[(1R,2S)-2-oct-1-enylcyclopentyl]oct-6-en-1-ol
CID 54134891
7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptane-1,1,1-triol
CID 22806593
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
(Z)-7-[(1R,2S)-2-[(E)-8,8,8-trihydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 172859860
8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol
CID 54287765
(Z)-2-methyl-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-en-1-ol
CID 70607428
4-[[(Z)-7-[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoyl]amino]butanoic acid
CID 153363841

Frequently Asked Questions

What is the IUPAC name of [(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate?
The IUPAC name of [(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate (CID 70607210) is [(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate.
What is the SMILES notation for [(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate?
The canonical SMILES for [(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate is CCCCCCCC/C=C/[C@H]1CCC[C@@H]1C/C=C\CCCC(O)(O)COC(C)=O.
What is the InChIKey of [(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate?
The InChIKey is HLPSMPQLYKEULL-NBQCTZGWSA-N. The full InChI is InChI=1S/C25H44O4/c1-3-4-5-6-7-8-9-12-16-23-18-15-19-24(23)17-13-10-11-14-20-25(27,28)21-29-22(2)26/h10,12-13,16,23-24,27-28H,3-9,11,14-15,17-21H2,1-2H3/b13-10-,16-12+/t23-,24-/m0/s1.
What are the key properties of [(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate?
[(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate has a molecular weight of 408.62 g/mol, XLogP of 6.07, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate is sourced from PubChem (CID 70607210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).