8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one

C23H40O3 — CID 70546087

IUPAC8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one
SMILESC=CC(CC=C[C@H]1CCC[C@@H]1CCCCCC(O)C(=O)CO)CCCC
InChIInChI=1S/C23H40O3/c1-3-5-11-19(4-2)12-9-14-21-16-10-15-20(21)13-7-6-8-17-22(25)23(26)18-24/h4,9,14,19-22,24-25H,2-3,5-8,10-13,15-18H2,1H3/t19?,20-,21-,22?/m0/s1
InChIKeyOVDZGKKFTDNSAD-INAZGPRKSA-N
MW364.57 g/mol
LogP5.21
Rot. Bonds15

About 8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one

8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one (PubChem CID 70546087) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one.

Molecular Properties

Compound Name8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one
PubChem CID70546087
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one
SMILESC=CC(CC=C[C@H]1CCC[C@@H]1CCCCCC(O)C(=O)CO)CCCC
InChIInChI=1S/C23H40O3/c1-3-5-11-19(4-2)12-9-14-21-16-10-15-20(21)13-7-6-8-17-22(25)23(26)18-24/h4,9,14,19-22,24-25H,2-3,5-8,10-13,15-18H2,1H3/t19?,20-,21-,22?/m0/s1
InChIKeyOVDZGKKFTDNSAD-INAZGPRKSA-N
XLogP5.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one?
The IUPAC name of 8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one (CID 70546087) is 8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one.
What is the SMILES notation for 8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one?
The canonical SMILES for 8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one is C=CC(CC=C[C@H]1CCC[C@@H]1CCCCCC(O)C(=O)CO)CCCC.
What is the InChIKey of 8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one?
The InChIKey is OVDZGKKFTDNSAD-INAZGPRKSA-N. The full InChI is InChI=1S/C23H40O3/c1-3-5-11-19(4-2)12-9-14-21-16-10-15-20(21)13-7-6-8-17-22(25)23(26)18-24/h4,9,14,19-22,24-25H,2-3,5-8,10-13,15-18H2,1H3/t19?,20-,21-,22?/m0/s1.
What are the key properties of 8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one?
8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one has a molecular weight of 364.57 g/mol, XLogP of 5.21, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one is sourced from PubChem (CID 70546087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).