[(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate

C26H42O5 — CID 10670493

IUPAC[(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)C1=C(O)[C@@H](OC(C)=O)CCC1=O
InChIInChI=1S/C26H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)25-23(29)19-20-24(26(25)30)31-21(2)27/h8-9,24,30H,3-7,10-20H2,1-2H3/b9-8-/t24-/m0/s1
InChIKeyJXVSSRPFONTLTM-HMLKYZKVSA-N
MW434.62 g/mol
LogP6.70
Rot. Bonds17

About [(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate

[(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate (PubChem CID 10670493) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is [(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate
PubChem CID10670493
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name[(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)C1=C(O)[C@@H](OC(C)=O)CCC1=O
InChIInChI=1S/C26H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)25-23(29)19-20-24(26(25)30)31-21(2)27/h8-9,24,30H,3-7,10-20H2,1-2H3/b9-8-/t24-/m0/s1
InChIKeyJXVSSRPFONTLTM-HMLKYZKVSA-N
XLogP6.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one
CID 162894331
(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one
CID 101147221
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione
CID 162905253
4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one
CID 54717177
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
(Z)-heptadec-7-en-2-one
CID 90307080
(Z)-pentacos-16-en-2-one
CID 90307095

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate (CID 10670493) is [(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate is CCCCCC/C=C\CCCCCCCCCC(=O)C1=C(O)[C@@H](OC(C)=O)CCC1=O.
What is the InChIKey of [(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate?
The InChIKey is JXVSSRPFONTLTM-HMLKYZKVSA-N. The full InChI is InChI=1S/C26H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)25-23(29)19-20-24(26(25)30)31-21(2)27/h8-9,24,30H,3-7,10-20H2,1-2H3/b9-8-/t24-/m0/s1.
What are the key properties of [(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate?
[(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate has a molecular weight of 434.62 g/mol, XLogP of 6.70, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10670493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).