(Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid

C12H18O5 — CID 164669882

IUPAC(Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid
SMILESCC[C@H](OC(C)=O)C(CC/C=C\C=O)C(=O)O
InChIInChI=1S/C12H18O5/c1-3-11(17-9(2)14)10(12(15)16)7-5-4-6-8-13/h4,6,8,10-11H,3,5,7H2,1-2H3,(H,15,16)/b6-4-/t10?,11-/m0/s1
InChIKeyQFVCGLBGLBEKAW-QKDJIICFSA-N
MW242.27 g/mol
LogP1.56
Rot. Bonds8

About (Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid

(Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid (PubChem CID 164669882) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid.

Molecular Properties

Compound Name(Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid
PubChem CID164669882
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid
SMILESCC[C@H](OC(C)=O)C(CC/C=C\C=O)C(=O)O
InChIInChI=1S/C12H18O5/c1-3-11(17-9(2)14)10(12(15)16)7-5-4-6-8-13/h4,6,8,10-11H,3,5,7H2,1-2H3,(H,15,16)/b6-4-/t10?,11-/m0/s1
InChIKeyQFVCGLBGLBEKAW-QKDJIICFSA-N
XLogP1.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate
CID 11694023
(Z)-Delta-methoxymycolate
CID 91972272
Butanal;2,6-dioxocyclohex-3-ene-1-carboxylic acid
CID 20270056
(E,2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid
CID 22823699
(2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid
CID 54028672
[(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate
CID 58753303
(3-Hydroxy-4-methyl-5-oxodeca-6,8-dienyl) butanoate
CID 72413024
6-Acetyloxy-5-methylcyclohex-3-ene-1-carboxylic acid
CID 164021416
(Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid
CID 91972273
ethyl (E,3S)-6-cyclohexyl-3-hydroxyhex-5-enoate
CID 102473714
3-[(6-Methylcyclohex-3-en-1-yl)methoxy]pentanoic acid
CID 114988337
propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate
CID 144818147

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid?
The IUPAC name of (Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid (CID 164669882) is (Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid.
What is the SMILES notation for (Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid?
The canonical SMILES for (Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid is CC[C@H](OC(C)=O)C(CC/C=C\C=O)C(=O)O.
What is the InChIKey of (Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid?
The InChIKey is QFVCGLBGLBEKAW-QKDJIICFSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-11(17-9(2)14)10(12(15)16)7-5-4-6-8-13/h4,6,8,10-11H,3,5,7H2,1-2H3,(H,15,16)/b6-4-/t10?,11-/m0/s1.
What are the key properties of (Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid?
(Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid has a molecular weight of 242.27 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid is sourced from PubChem (CID 164669882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).