methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate

C18H28O2 — CID 636719

IUPACmethyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate
SMILESCC[C@H](C)/C=C/C(C)=C/C[C@H](C)/C=C/C=C/C(=O)OC
InChIInChI=1S/C18H28O2/c1-6-15(2)11-12-17(4)14-13-16(3)9-7-8-10-18(19)20-5/h7-12,14-16H,6,13H2,1-5H3/b9-7+,10-8+,12-11+,17-14+/t15-,16+/m0/s1
InChIKeyDLNJQMUZKSNTET-JMXAGWQHSA-N
MW276.42 g/mol
LogP4.85
Rot. Bonds8

About methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate

methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate (PubChem CID 636719) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate
PubChem CID636719
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namemethyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate
SMILESCC[C@H](C)/C=C/C(C)=C/C[C@H](C)/C=C/C=C/C(=O)OC
InChIInChI=1S/C18H28O2/c1-6-15(2)11-12-17(4)14-13-16(3)9-7-8-10-18(19)20-5/h7-12,14-16H,6,13H2,1-5H3/b9-7+,10-8+,12-11+,17-14+/t15-,16+/m0/s1
InChIKeyDLNJQMUZKSNTET-JMXAGWQHSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate?
The IUPAC name of methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate (CID 636719) is methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate?
The canonical SMILES for methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate is CC[C@H](C)/C=C/C(C)=C/C[C@H](C)/C=C/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate?
The InChIKey is DLNJQMUZKSNTET-JMXAGWQHSA-N. The full InChI is InChI=1S/C18H28O2/c1-6-15(2)11-12-17(4)14-13-16(3)9-7-8-10-18(19)20-5/h7-12,14-16H,6,13H2,1-5H3/b9-7+,10-8+,12-11+,17-14+/t15-,16+/m0/s1.
What are the key properties of methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate?
methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate has a molecular weight of 276.42 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate is sourced from PubChem (CID 636719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).