methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate

C16H28O2 — CID 21160012

IUPACmethyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate
SMILESCOC(=O)C[C@@H](C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,15H,6-7,9,11-12H2,1-5H3/b14-10+/t15-/m0/s1
InChIKeyKDRPMFBDXUEDPC-IPJDOKCGSA-N
MW252.40 g/mol
LogP4.66
Rot. Bonds8

About methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate

methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate (PubChem CID 21160012) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate.

Molecular Properties

Compound Namemethyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate
PubChem CID21160012
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Namemethyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate
SMILESCOC(=O)C[C@@H](C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,15H,6-7,9,11-12H2,1-5H3/b14-10+/t15-/m0/s1
InChIKeyKDRPMFBDXUEDPC-IPJDOKCGSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.66
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 (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate?
The IUPAC name of methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate (CID 21160012) is methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate.
What is the SMILES notation for methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate?
The canonical SMILES for methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate is COC(=O)C[C@@H](C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate?
The InChIKey is KDRPMFBDXUEDPC-IPJDOKCGSA-N. The full InChI is InChI=1S/C16H28O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,15H,6-7,9,11-12H2,1-5H3/b14-10+/t15-/m0/s1.
What are the key properties of methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate?
methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate has a molecular weight of 252.40 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6E)-3,7,11-trimethyldodeca-6,10-dienoate is sourced from PubChem (CID 21160012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).