methyl (Z)-3,7,11-trimethyldodec-2-enoate

C16H30O2 — CID 6421673

IUPACmethyl (Z)-3,7,11-trimethyldodec-2-enoate
SMILESCOC(=O)/C=C(/C)CCCC(C)CCCC(C)C
InChIInChI=1S/C16H30O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h12-14H,6-11H2,1-5H3/b15-12-
InChIKeyVMWXOXCIPIMPLA-QINSGFPZSA-N
MW254.41 g/mol
LogP4.74
Rot. Bonds9

About methyl (Z)-3,7,11-trimethyldodec-2-enoate

methyl (Z)-3,7,11-trimethyldodec-2-enoate (PubChem CID 6421673) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is methyl (Z)-3,7,11-trimethyldodec-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3,7,11-trimethyldodec-2-enoate
PubChem CID6421673
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namemethyl (Z)-3,7,11-trimethyldodec-2-enoate
SMILESCOC(=O)/C=C(/C)CCCC(C)CCCC(C)C
InChIInChI=1S/C16H30O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h12-14H,6-11H2,1-5H3/b15-12-
InChIKeyVMWXOXCIPIMPLA-QINSGFPZSA-N
XLogP4.74
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 ≤ 54.74
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 (Z)-3,7,11-trimethyldodec-2-enoate?
The IUPAC name of methyl (Z)-3,7,11-trimethyldodec-2-enoate (CID 6421673) is methyl (Z)-3,7,11-trimethyldodec-2-enoate.
What is the SMILES notation for methyl (Z)-3,7,11-trimethyldodec-2-enoate?
The canonical SMILES for methyl (Z)-3,7,11-trimethyldodec-2-enoate is COC(=O)/C=C(/C)CCCC(C)CCCC(C)C.
What is the InChIKey of methyl (Z)-3,7,11-trimethyldodec-2-enoate?
The InChIKey is VMWXOXCIPIMPLA-QINSGFPZSA-N. The full InChI is InChI=1S/C16H30O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h12-14H,6-11H2,1-5H3/b15-12-.
What are the key properties of methyl (Z)-3,7,11-trimethyldodec-2-enoate?
methyl (Z)-3,7,11-trimethyldodec-2-enoate has a molecular weight of 254.41 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3,7,11-trimethyldodec-2-enoate is sourced from PubChem (CID 6421673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).