[(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate

C23H42O5 — CID 87186714

IUPAC[(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(O)C(CO)OC(C)=O
InChIInChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)23(27)22(19-24)28-20(2)25/h10-11,22-24,27H,3-9,12-19H2,1-2H3/b11-10-
InChIKeyPANLOOWAZBGKDV-KHPPLWFESA-N
MW398.58 g/mol
LogP4.88
Rot. Bonds19

About [(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate

[(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate (PubChem CID 87186714) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is [(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate
PubChem CID87186714
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name[(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(O)C(CO)OC(C)=O
InChIInChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)23(27)22(19-24)28-20(2)25/h10-11,22-24,27H,3-9,12-19H2,1-2H3/b11-10-
InChIKeyPANLOOWAZBGKDV-KHPPLWFESA-N
XLogP4.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate
CID 118906243
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate
CID 87321160
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
CID 173372072
(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate
CID 123549302
[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
[(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
CID 24741444
(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate
CID 90974122
(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one
CID 176548592
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate?
The IUPAC name of [(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate (CID 87186714) is [(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate.
What is the SMILES notation for [(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate?
The canonical SMILES for [(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate is CCCCCCCC/C=C\CCCCCCCC(=O)C(O)C(CO)OC(C)=O.
What is the InChIKey of [(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate?
The InChIKey is PANLOOWAZBGKDV-KHPPLWFESA-N. The full InChI is InChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)23(27)22(19-24)28-20(2)25/h10-11,22-24,27H,3-9,12-19H2,1-2H3/b11-10-.
What are the key properties of [(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate?
[(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate has a molecular weight of 398.58 g/mol, XLogP of 4.88, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate is sourced from PubChem (CID 87186714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).