8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate

C28H48O3 — CID 70581479

IUPAC8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
SMILESCCCCCCC(O)(C/C=C/[C@H]1C=CC[C@@H]1CCCCCCCCOC(C)=O)C1CC1
InChIInChI=1S/C28H48O3/c1-3-4-5-11-21-28(30,27-19-20-27)22-14-18-26-17-13-16-25(26)15-10-8-6-7-9-12-23-31-24(2)29/h13-14,17-18,25-27,30H,3-12,15-16,19-23H2,1-2H3/b18-14+/t25-,26+,28?/m0/s1
InChIKeyBOTIXXBQPCNKMY-BZUNCDOYSA-N
MW432.69 g/mol
LogP7.53
Rot. Bonds18

About 8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate

8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate (PubChem CID 70581479) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate.

Molecular Properties

Compound Name8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
PubChem CID70581479
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
SMILESCCCCCCC(O)(C/C=C/[C@H]1C=CC[C@@H]1CCCCCCCCOC(C)=O)C1CC1
InChIInChI=1S/C28H48O3/c1-3-4-5-11-21-28(30,27-19-20-27)22-14-18-26-17-13-16-25(26)15-10-8-6-7-9-12-23-31-24(2)29/h13-14,17-18,25-27,30H,3-12,15-16,19-23H2,1-2H3/b18-14+/t25-,26+,28?/m0/s1
InChIKeyBOTIXXBQPCNKMY-BZUNCDOYSA-N
XLogP7.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.53
H-Bond Donors ≤ 51
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 8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate with MolForge

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Launch Full Analysis

Related Compounds

8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70583229
8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70582420
(3S,4S)-3-[(E)-dec-1-enyl]-4-heptylcyclopentene
CID 22811219
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
CID 163523544
calcium;hydride;octadecyl acetate
CID 174802798
methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate
CID 70630863
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
CID 54105015
hexadec-8-enyl acetate
CID 538136
[(Z)-icos-11-enyl] acetate
CID 11493805

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
The IUPAC name of 8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate (CID 70581479) is 8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate.
What is the SMILES notation for 8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
The canonical SMILES for 8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate is CCCCCCC(O)(C/C=C/[C@H]1C=CC[C@@H]1CCCCCCCCOC(C)=O)C1CC1.
What is the InChIKey of 8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
The InChIKey is BOTIXXBQPCNKMY-BZUNCDOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-3-4-5-11-21-28(30,27-19-20-27)22-14-18-26-17-13-16-25(26)15-10-8-6-7-9-12-23-31-24(2)29/h13-14,17-18,25-27,30H,3-12,15-16,19-23H2,1-2H3/b18-14+/t25-,26+,28?/m0/s1.
What are the key properties of 8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate has a molecular weight of 432.69 g/mol, XLogP of 7.53, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate is sourced from PubChem (CID 70581479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).