methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate

C16H30O2 — CID 134854594

IUPACmethyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate
SMILESC=C(C[C@H](C)C[C@H](C)C[C@H](C)CCC)C(=O)OC
InChIInChI=1S/C16H30O2/c1-7-8-12(2)9-13(3)10-14(4)11-15(5)16(17)18-6/h12-14H,5,7-11H2,1-4,6H3/t12-,13-,14-/m1/s1
InChIKeyXRDUAWXGMFGHRB-MGPQQGTHSA-N
MW254.41 g/mol
LogP4.59
Rot. Bonds9

About methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate

methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate (PubChem CID 134854594) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate.

Molecular Properties

Compound Namemethyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate
PubChem CID134854594
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namemethyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate
SMILESC=C(C[C@H](C)C[C@H](C)C[C@H](C)CCC)C(=O)OC
InChIInChI=1S/C16H30O2/c1-7-8-12(2)9-13(3)10-14(4)11-15(5)16(17)18-6/h12-14H,5,7-11H2,1-4,6H3/t12-,13-,14-/m1/s1
InChIKeyXRDUAWXGMFGHRB-MGPQQGTHSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate?
The IUPAC name of methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate (CID 134854594) is methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate.
What is the SMILES notation for methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate?
The canonical SMILES for methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate is C=C(C[C@H](C)C[C@H](C)C[C@H](C)CCC)C(=O)OC.
What is the InChIKey of methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate?
The InChIKey is XRDUAWXGMFGHRB-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H30O2/c1-7-8-12(2)9-13(3)10-14(4)11-15(5)16(17)18-6/h12-14H,5,7-11H2,1-4,6H3/t12-,13-,14-/m1/s1.
What are the key properties of methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate?
methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate has a molecular weight of 254.41 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate is sourced from PubChem (CID 134854594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).