3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid

C30H48O3 — CID 175832885

IUPAC3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)O.CC(C)=CCCC(C)=CCCC(C)=CC=O
InChIInChI=1S/C15H24O2.C15H24O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17;1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17);7,9,11-12H,5-6,8,10H2,1-4H3
InChIKeyJBTJOAFBGZEMCO-UHFFFAOYSA-N
MW456.71 g/mol
LogP9.09
Rot. Bonds14

About 3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid

3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid (PubChem CID 175832885) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
PubChem CID175832885
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)O.CC(C)=CCCC(C)=CCCC(C)=CC=O
InChIInChI=1S/C15H24O2.C15H24O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17;1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17);7,9,11-12H,5-6,8,10H2,1-4H3
InChIKeyJBTJOAFBGZEMCO-UHFFFAOYSA-N
XLogP9.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 59.09
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
3,7-dimethylocta-2,6-dienal
CID 8843
(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid
CID 170653107
(10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
CID 162342692
(2E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
CID 173398682
CID 175955047
CID 175955047
4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid
CID 160780461
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613
(2E,6E,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenoic acid
CID 172767387
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
3,7-dimethylocta-2,6-dienal;thiourea
CID 175295951
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid?
The IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid (CID 175832885) is 3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid.
What is the SMILES notation for 3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid?
The canonical SMILES for 3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid is CC(C)=CCCC(C)=CCCC(C)=CC(=O)O.CC(C)=CCCC(C)=CCCC(C)=CC=O.
What is the InChIKey of 3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid?
The InChIKey is JBTJOAFBGZEMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2.C15H24O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17;1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17);7,9,11-12H,5-6,8,10H2,1-4H3.
What are the key properties of 3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid?
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid has a molecular weight of 456.71 g/mol, XLogP of 9.09, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid is sourced from PubChem (CID 175832885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).