methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate

C16H24O2 — CID 162955982

IUPACmethyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C16H24O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h7-9,11,14H,6,10H2,1-5H3/b9-8+,12-11-/t14-/m0/s1
InChIKeyYTJKCTKVIWQSFA-WWUGDVMJSA-N
MW248.37 g/mol
LogP4.04
Rot. Bonds3

About methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate

methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate (PubChem CID 162955982) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate
PubChem CID162955982
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C16H24O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h7-9,11,14H,6,10H2,1-5H3/b9-8+,12-11-/t14-/m0/s1
InChIKeyYTJKCTKVIWQSFA-WWUGDVMJSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate (CID 162955982) is methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate is COC(=O)/C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C.
What is the InChIKey of methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate?
The InChIKey is YTJKCTKVIWQSFA-WWUGDVMJSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h7-9,11,14H,6,10H2,1-5H3/b9-8+,12-11-/t14-/m0/s1.
What are the key properties of methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate?
methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate has a molecular weight of 248.37 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate is sourced from PubChem (CID 162955982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).