methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate

C16H26O2 — CID 11043181

IUPACmethyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate
SMILESC[C@@H]1CCC=C([C@@]1(C)CC/C(=C/C(=O)OC)/C)C
InChIInChI=1S/C16H26O2/c1-12(11-15(17)18-5)9-10-16(4)13(2)7-6-8-14(16)3/h7,11,14H,6,8-10H2,1-5H3/b12-11+/t14-,16-/m1/s1
InChIKeyYYMPTLYVILCRSD-ODRPYRSTSA-N
MW250.38 g/mol
LogP4.70
Rot. Bonds5

About methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate

methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate (PubChem CID 11043181) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate
PubChem CID11043181
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate
SMILESC[C@@H]1CCC=C([C@@]1(C)CC/C(=C/C(=O)OC)/C)C
InChIInChI=1S/C16H26O2/c1-12(11-15(17)18-5)9-10-16(4)13(2)7-6-8-14(16)3/h7,11,14H,6,8-10H2,1-5H3/b12-11+/t14-,16-/m1/s1
InChIKeyYYMPTLYVILCRSD-ODRPYRSTSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity365

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.70
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'}

Analyze methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hydroprene
CID 5372477
S-Hydroprene
CID 5282198
alpha-Isomethylionyl acetate
CID 6437467
Methyl retinoate
CID 5378821
Methyl Copalate
CID 13858180
Propanedioic acid, 2-[2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)butylidene]-, 1,3-dimethyl ester
CID 24938928
Neurosporaxanthin methyl ester
CID 5380055
methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate
CID 88669812
Sollasin D
CID 10335934
Cassipouryl Acetate
CID 11588070
Ethyl retinoate
CID 6505370
trans-alpha-Bergamatol acetate
CID 91747524

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate?
The IUPAC name of methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate (CID 11043181) is methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate.
What is the SMILES notation for methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate?
The canonical SMILES for methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate is C[C@@H]1CCC=C([C@@]1(C)CC/C(=C/C(=O)OC)/C)C.
What is the InChIKey of methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate?
The InChIKey is YYMPTLYVILCRSD-ODRPYRSTSA-N. The full InChI is InChI=1S/C16H26O2/c1-12(11-15(17)18-5)9-10-16(4)13(2)7-6-8-14(16)3/h7,11,14H,6,8-10H2,1-5H3/b12-11+/t14-,16-/m1/s1.
What are the key properties of methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate?
methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate has a molecular weight of 250.38 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate is sourced from PubChem (CID 11043181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).