[4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

C17H26O4 — CID 90474854

IUPAC[4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC(C)/C=C/C1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C17H26O4/c1-11-9-15(21-14(4)19)10-17(5,6)16(11)8-7-12(2)20-13(3)18/h7-8,12,15H,9-10H2,1-6H3/b8-7+
InChIKeyLVMUOODWSSOXKM-BQYQJAHWSA-N
MW294.39 g/mol
LogP3.56
Rot. Bonds4

About [4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

[4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (PubChem CID 90474854) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
PubChem CID90474854
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC(C)/C=C/C1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C17H26O4/c1-11-9-15(21-14(4)19)10-17(5,6)16(11)8-7-12(2)20-13(3)18/h7-8,12,15H,9-10H2,1-6H3/b8-7+
InChIKeyLVMUOODWSSOXKM-BQYQJAHWSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate with MolForge

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Related Compounds

Retinol, acetate
CID 638034
Zuretinol Acetate
CID 10245972
beta-Ionyl acetate
CID 90720
Retinyl propionate
CID 6394572
beta-Ionyl acetate, (E)-
CID 5797328
Retinol, 15-acetate, 13-cis-
CID 10359171
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-acetate
CID 6450542
[(2R)-2-[(2Z,6E)-3-(acetoxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate
CID 6479921
[(2R)-2-[(2E,6E)-3-(acetoxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate
CID 6479922
Ethyl retinoate
CID 6505370
Gildeuretinol Acetate
CID 126843217
Lutein diacetate
CID 11215944

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (CID 90474854) is [4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is CC(=O)OC(C)/C=C/C1=C(C)CC(OC(C)=O)CC1(C)C.
What is the InChIKey of [4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The InChIKey is LVMUOODWSSOXKM-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H26O4/c1-11-9-15(21-14(4)19)10-17(5,6)16(11)8-7-12(2)20-13(3)18/h7-8,12,15H,9-10H2,1-6H3/b8-7+.
What are the key properties of [4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
[4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate has a molecular weight of 294.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-acetyloxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 90474854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).