[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate

C17H24O4 — CID 58611821

IUPAC[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C17H24O4/c1-6-7-13-12(3)16(20)14(10-17(13,4)5)21-15(19)9-8-11(2)18/h6-7,14H,8-10H2,1-5H3/b7-6+
InChIKeyBPHOCCCWONXVOB-VOTSOKGWSA-N
MW292.38 g/mol
LogP3.16
Rot. Bonds5

About [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate

[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate (PubChem CID 58611821) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate
PubChem CID58611821
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C17H24O4/c1-6-7-13-12(3)16(20)14(10-17(13,4)5)21-15(19)9-8-11(2)18/h6-7,14H,8-10H2,1-5H3/b7-6+
InChIKeyBPHOCCCWONXVOB-VOTSOKGWSA-N
XLogP3.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate?
The IUPAC name of [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate (CID 58611821) is [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate.
What is the SMILES notation for [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate?
The canonical SMILES for [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate is C/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C.
What is the InChIKey of [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate?
The InChIKey is BPHOCCCWONXVOB-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-7-13-12(3)16(20)14(10-17(13,4)5)21-15(19)9-8-11(2)18/h6-7,14H,8-10H2,1-5H3/b7-6+.
What are the key properties of [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate?
[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate has a molecular weight of 292.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate is sourced from PubChem (CID 58611821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).