(5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal

C16H26O2 — CID 102001360

IUPAC(5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CCCC=O)OC
InChIInChI=1S/C16H26O2/c1-4-10-16(18-3)13-12-15(2)11-8-6-5-7-9-14-17/h4,6,8,11,14,16H,1,5,7,9-10,12-13H2,2-3H3/b8-6+,15-11+/t16-/m0/s1
InChIKeyLDJUNXJFCLIBLM-UPKSXNSASA-N
MW250.38 g/mol
LogP4.23
Rot. Bonds11

About (5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal

(5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal (PubChem CID 102001360) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal.

Molecular Properties

Compound Name(5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal
PubChem CID102001360
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CCCC=O)OC
InChIInChI=1S/C16H26O2/c1-4-10-16(18-3)13-12-15(2)11-8-6-5-7-9-14-17/h4,6,8,11,14,16H,1,5,7,9-10,12-13H2,2-3H3/b8-6+,15-11+/t16-/m0/s1
InChIKeyLDJUNXJFCLIBLM-UPKSXNSASA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal?
The IUPAC name of (5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal (CID 102001360) is (5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal.
What is the SMILES notation for (5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal?
The canonical SMILES for (5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal is C=CC[C@@H](CC/C(C)=C/C=C/CCCC=O)OC.
What is the InChIKey of (5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal?
The InChIKey is LDJUNXJFCLIBLM-UPKSXNSASA-N. The full InChI is InChI=1S/C16H26O2/c1-4-10-16(18-3)13-12-15(2)11-8-6-5-7-9-14-17/h4,6,8,11,14,16H,1,5,7,9-10,12-13H2,2-3H3/b8-6+,15-11+/t16-/m0/s1.
What are the key properties of (5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal?
(5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal has a molecular weight of 250.38 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal is sourced from PubChem (CID 102001360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).