(7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal

C16H28O2 — CID 23465307

IUPAC(7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal
SMILESCC(C)=CCC/C(C)=C/CCC(C)(O)CCC=O
InChIInChI=1S/C16H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4,18)12-7-13-17/h8,10,13,18H,5-7,9,11-12H2,1-4H3/b15-10+
InChIKeyMSCRWCNSVKFBEO-XNTDXEJSSA-N
MW252.40 g/mol
LogP4.19
Rot. Bonds9

About (7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal

(7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal (PubChem CID 23465307) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal.

Molecular Properties

Compound Name(7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal
PubChem CID23465307
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal
SMILESCC(C)=CCC/C(C)=C/CCC(C)(O)CCC=O
InChIInChI=1S/C16H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4,18)12-7-13-17/h8,10,13,18H,5-7,9,11-12H2,1-4H3/b15-10+
InChIKeyMSCRWCNSVKFBEO-XNTDXEJSSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal?
The IUPAC name of (7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal (CID 23465307) is (7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal.
What is the SMILES notation for (7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal?
The canonical SMILES for (7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal is CC(C)=CCC/C(C)=C/CCC(C)(O)CCC=O.
What is the InChIKey of (7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal?
The InChIKey is MSCRWCNSVKFBEO-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4,18)12-7-13-17/h8,10,13,18H,5-7,9,11-12H2,1-4H3/b15-10+.
What are the key properties of (7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal?
(7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal has a molecular weight of 252.40 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-4-hydroxy-4,8,12-trimethyltrideca-7,11-dienal is sourced from PubChem (CID 23465307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).