methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate

C17H28O2 — CID 20663006

IUPACmethyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
SMILESCOC(=O)C/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C17H28O2/c1-13(9-11-16(18)19-5)8-10-15-14(2)7-6-12-17(15,3)4/h9H,6-8,10-12H2,1-5H3/b13-9+
InChIKeyRHIVEMKMSIGPND-UKTHLTGXSA-N
MW264.41 g/mol
LogP4.80
Rot. Bonds5

About methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate

methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate (PubChem CID 20663006) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
PubChem CID20663006
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namemethyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
SMILESCOC(=O)C/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C17H28O2/c1-13(9-11-16(18)19-5)8-10-15-14(2)7-6-12-17(15,3)4/h9H,6-8,10-12H2,1-5H3/b13-9+
InChIKeyRHIVEMKMSIGPND-UKTHLTGXSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate?
The IUPAC name of methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate (CID 20663006) is methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate.
What is the SMILES notation for methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate?
The canonical SMILES for methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate is COC(=O)C/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate?
The InChIKey is RHIVEMKMSIGPND-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H28O2/c1-13(9-11-16(18)19-5)8-10-15-14(2)7-6-12-17(15,3)4/h9H,6-8,10-12H2,1-5H3/b13-9+.
What are the key properties of methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate?
methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate has a molecular weight of 264.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate is sourced from PubChem (CID 20663006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).