[4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate

C18H26O4 — CID 58988318

IUPAC[4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
SMILESCC/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C18H26O4/c1-6-7-8-14-13(3)17(21)15(11-18(14,4)5)22-16(20)10-9-12(2)19/h7-8,15H,6,9-11H2,1-5H3/b8-7+
InChIKeyNMJIWKICMSZMOT-BQYQJAHWSA-N
MW306.40 g/mol
LogP3.55
Rot. Bonds6

About [4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate

[4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate (PubChem CID 58988318) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
PubChem CID58988318
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
SMILESCC/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C18H26O4/c1-6-7-8-14-13(3)17(21)15(11-18(14,4)5)22-16(20)10-9-12(2)19/h7-8,15H,6,9-11H2,1-5H3/b8-7+
InChIKeyNMJIWKICMSZMOT-BQYQJAHWSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The IUPAC name of [4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate (CID 58988318) is [4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate.
What is the SMILES notation for [4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The canonical SMILES for [4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate is CC/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C.
What is the InChIKey of [4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The InChIKey is NMJIWKICMSZMOT-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H26O4/c1-6-7-8-14-13(3)17(21)15(11-18(14,4)5)22-16(20)10-9-12(2)19/h7-8,15H,6,9-11H2,1-5H3/b8-7+.
What are the key properties of [4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
[4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate has a molecular weight of 306.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-but-1-enyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate is sourced from PubChem (CID 58988318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).