(2-hydroxy-4-oxoheptadec-16-enyl) acetate

C19H34O4 — CID 56968446

IUPAC(2-hydroxy-4-oxoheptadec-16-enyl) acetate
SMILESC=CCCCCCCCCCCCC(=O)CC(O)COC(C)=O
InChIInChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,19,22H,1,4-16H2,2H3
InChIKeyMSSXBCMVFDVFJB-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.35
Rot. Bonds16

About (2-hydroxy-4-oxoheptadec-16-enyl) acetate

(2-hydroxy-4-oxoheptadec-16-enyl) acetate (PubChem CID 56968446) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (2-hydroxy-4-oxoheptadec-16-enyl) acetate.

Molecular Properties

Compound Name(2-hydroxy-4-oxoheptadec-16-enyl) acetate
PubChem CID56968446
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(2-hydroxy-4-oxoheptadec-16-enyl) acetate
SMILESC=CCCCCCCCCCCCC(=O)CC(O)COC(C)=O
InChIInChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,19,22H,1,4-16H2,2H3
InChIKeyMSSXBCMVFDVFJB-UHFFFAOYSA-N
XLogP4.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(2R)-2,3-dihydroxypropyl] dec-9-enoate
CID 53301863
tricosa-1,22-dien-12-one
CID 86210796
pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
4-aminotridec-12-en-6-one
CID 107010989
[2-hydroxy-3-(2-hydroxyacetyl)oxypropyl] undec-10-enoate
CID 58519858
2,2,3-trimethyldodec-11-en-5-one
CID 107011244
[(5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate
CID 134594541
[(2S,5E,16E)-2-hydroxy-4-oxononadeca-5,16-dienyl] acetate
CID 171120964
2-hydroxybutyl 10-hydroxyhexadec-15-enoate
CID 157441830
hex-5-enyl acetate
CID 537536
(5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid
CID 150789259

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-oxoheptadec-16-enyl) acetate?
The IUPAC name of (2-hydroxy-4-oxoheptadec-16-enyl) acetate (CID 56968446) is (2-hydroxy-4-oxoheptadec-16-enyl) acetate.
What is the SMILES notation for (2-hydroxy-4-oxoheptadec-16-enyl) acetate?
The canonical SMILES for (2-hydroxy-4-oxoheptadec-16-enyl) acetate is C=CCCCCCCCCCCCC(=O)CC(O)COC(C)=O.
What is the InChIKey of (2-hydroxy-4-oxoheptadec-16-enyl) acetate?
The InChIKey is MSSXBCMVFDVFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,19,22H,1,4-16H2,2H3.
What are the key properties of (2-hydroxy-4-oxoheptadec-16-enyl) acetate?
(2-hydroxy-4-oxoheptadec-16-enyl) acetate has a molecular weight of 326.48 g/mol, XLogP of 4.35, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-oxoheptadec-16-enyl) acetate is sourced from PubChem (CID 56968446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).