(Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid

C15H24O6 — CID 102174895

IUPAC(Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid
SMILESCCCCCCCC(=O)/C=C(\O)[C@H](CC(=O)O)OC(C)=O
InChIInChI=1S/C15H24O6/c1-3-4-5-6-7-8-12(17)9-13(18)14(10-15(19)20)21-11(2)16/h9,14,18H,3-8,10H2,1-2H3,(H,19,20)/b13-9-/t14-/m0/s1
InChIKeyAMXZFQRWMMUEKH-XXYUJHKVSA-N
MW300.35 g/mol
LogP2.76
Rot. Bonds11

About (Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid

(Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid (PubChem CID 102174895) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid.

Molecular Properties

Compound Name(Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid
PubChem CID102174895
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid
SMILESCCCCCCCC(=O)/C=C(\O)[C@H](CC(=O)O)OC(C)=O
InChIInChI=1S/C15H24O6/c1-3-4-5-6-7-8-12(17)9-13(18)14(10-15(19)20)21-11(2)16/h9,14,18H,3-8,10H2,1-2H3,(H,19,20)/b13-9-/t14-/m0/s1
InChIKeyAMXZFQRWMMUEKH-XXYUJHKVSA-N
XLogP2.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-oxoundecan-2-yl acetate
CID 12807123
(3R)-3-acetyloxynonanoic acid
CID 54016264
(Z)-12-methylhenicos-11-en-10-one
CID 122379193
(Z)-11-hydroxynonadec-10-en-9-one
CID 58983053
(Z)-7-hydroxyhexacos-7-en-9-one
CID 122377980
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
(Z)-11-hydroxy-9-oxodocos-10-enoic acid
CID 10044557
[(2S)-3-oxopentadecan-2-yl] acetate
CID 101242684
9-acetyloxydocosanoic acid
CID 86038226
9-acetyloxyhexadecanoic acid
CID 134813994
3-hydroxy-2-methylnon-3-en-5-one
CID 140897674

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid?
The IUPAC name of (Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid (CID 102174895) is (Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid.
What is the SMILES notation for (Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid?
The canonical SMILES for (Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid is CCCCCCCC(=O)/C=C(\O)[C@H](CC(=O)O)OC(C)=O.
What is the InChIKey of (Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid?
The InChIKey is AMXZFQRWMMUEKH-XXYUJHKVSA-N. The full InChI is InChI=1S/C15H24O6/c1-3-4-5-6-7-8-12(17)9-13(18)14(10-15(19)20)21-11(2)16/h9,14,18H,3-8,10H2,1-2H3,(H,19,20)/b13-9-/t14-/m0/s1.
What are the key properties of (Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid?
(Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid has a molecular weight of 300.35 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-acetyloxy-4-hydroxy-6-oxotridec-4-enoic acid is sourced from PubChem (CID 102174895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).