methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate

C16H22O3 — CID 162886614

IUPACmethyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@H]1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C16H22O3/c1-11(8-15(18)19-5)6-7-14-12(2)9-13(17)10-16(14,3)4/h6-9,14H,10H2,1-5H3/b7-6+,11-8-/t14-/m1/s1
InChIKeyHZJUGZNTFKMJQC-XSQMKERSSA-N
MW262.35 g/mol
LogP3.22
Rot. Bonds3

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

methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate (PubChem CID 162886614) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate
PubChem CID162886614
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@H]1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C16H22O3/c1-11(8-15(18)19-5)6-7-14-12(2)9-13(17)10-16(14,3)4/h6-9,14H,10H2,1-5H3/b7-6+,11-8-/t14-/m1/s1
InChIKeyHZJUGZNTFKMJQC-XSQMKERSSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

Heteranthin
CID 16083083
Abscisic acid methylester
CID 15608923
(2Z,4E)-methyl 5-((S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 10084943
1'-Deoxyabscisic acid
CID 50909797
methyl (2E,4E,6E)-7-[(1S,4aS,8aR)-2-acetyl-3,6-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoate
CID 168297234
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,6,6-tetramethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 9928019
3-Methyl-4-oxoretinoic acid
CID 9973798
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 10021040
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10021965
Methyl-4-oxoretinoate
CID 10381862
(2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 10427507
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-ynylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10428990

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate (CID 162886614) is methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate is COC(=O)/C=C(C)\C=C\[C@@H]1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate?
The InChIKey is HZJUGZNTFKMJQC-XSQMKERSSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(8-15(18)19-5)6-7-14-12(2)9-13(17)10-16(14,3)4/h6-9,14H,10H2,1-5H3/b7-6+,11-8-/t14-/m1/s1.
What are the key properties of methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate?
methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate has a molecular weight of 262.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate is sourced from PubChem (CID 162886614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).