ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate

C18H28O5 — CID 71505036

IUPACethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate
SMILESCCOC(=O)C(C/C(=C\COC(C)=O)C1CCCCC1)C(C)=O
InChIInChI=1S/C18H28O5/c1-4-22-18(21)17(13(2)19)12-16(10-11-23-14(3)20)15-8-6-5-7-9-15/h10,15,17H,4-9,11-12H2,1-3H3/b16-10+
InChIKeyAPAZTELYUXGRJY-MHWRWJLKSA-N
MW324.42 g/mol
LogP3.21
Rot. Bonds8

About ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate

ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate (PubChem CID 71505036) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate
PubChem CID71505036
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Nameethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate
SMILESCCOC(=O)C(C/C(=C\COC(C)=O)C1CCCCC1)C(C)=O
InChIInChI=1S/C18H28O5/c1-4-22-18(21)17(13(2)19)12-16(10-11-23-14(3)20)15-8-6-5-7-9-15/h10,15,17H,4-9,11-12H2,1-3H3/b16-10+
InChIKeyAPAZTELYUXGRJY-MHWRWJLKSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 73425517
Gersemolide
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Phytyl decanoate
CID 140471960
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3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate
CID 162981354
(5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione
CID 163005387
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134155473
(4R,7E,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263426
(4R,7Z,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263427
Helicascolide C
CID 71467176
3-Acetoxy-4-cadinen-8-one
CID 91895388

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate?
The IUPAC name of ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate (CID 71505036) is ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate is CCOC(=O)C(C/C(=C\COC(C)=O)C1CCCCC1)C(C)=O.
What is the InChIKey of ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate?
The InChIKey is APAZTELYUXGRJY-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H28O5/c1-4-22-18(21)17(13(2)19)12-16(10-11-23-14(3)20)15-8-6-5-7-9-15/h10,15,17H,4-9,11-12H2,1-3H3/b16-10+.
What are the key properties of ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate?
ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate has a molecular weight of 324.42 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-6-acetyloxy-4-cyclohexylhex-4-enoate is sourced from PubChem (CID 71505036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).