acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol

C26H48O4 — CID 159991235

IUPACacetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol
SMILESC=CC(C)(O)CCC=C(C)CCC=C(C)C.CC(=O)O.CCCCCCCC(C)=O
InChIInChI=1S/C15H26O.C9H18O.C2H4O2/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3;1-3-4-5-6-7-8-9(2)10;1-2(3)4/h6,9,11,16H,1,7-8,10,12H2,2-5H3;3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyUGOGLPIFFKSFFB-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.42
Rot. Bonds13

About acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol

acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol (PubChem CID 159991235) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol.

Molecular Properties

Compound Nameacetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol
PubChem CID159991235
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Nameacetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol
SMILESC=CC(C)(O)CCC=C(C)CCC=C(C)C.CC(=O)O.CCCCCCCC(C)=O
InChIInChI=1S/C15H26O.C9H18O.C2H4O2/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3;1-3-4-5-6-7-8-9(2)10;1-2(3)4/h6,9,11,16H,1,7-8,10,12H2,2-5H3;3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyUGOGLPIFFKSFFB-UHFFFAOYSA-N
XLogP7.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol with MolForge

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Related Compounds

3,7-dimethylocta-1,6-dien-3-ol;hexane
CID 135305503
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
CID 73017728
3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate
CID 23346839
3,7-dimethylocta-1,6-dien-3-ol;(5E)-6,10-dimethylundeca-5,9-dien-2-one;methane;6-methylhept-5-en-2-one;3,7,11,15-tetramethylhexadec-1-en-3-ol;(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol;6,10,14-trimethylpentadecan-2-one;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
CID 159124807
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668
(2E,6Z)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trienoic acid
CID 11615793
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
(6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate
CID 163081879
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518
3,7,11-trimethylhexadeca-6,10-dien-3-ol
CID 72571502
(6E,10E,14S)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-4-one
CID 163027409
(2E,6E)-2,6,10-trimethyldodeca-2,6,11-triene-1,10-diol
CID 57418031

Frequently Asked Questions

What is the IUPAC name of acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol?
The IUPAC name of acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol (CID 159991235) is acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol.
What is the SMILES notation for acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol?
The canonical SMILES for acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol is C=CC(C)(O)CCC=C(C)CCC=C(C)C.CC(=O)O.CCCCCCCC(C)=O.
What is the InChIKey of acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol?
The InChIKey is UGOGLPIFFKSFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O.C9H18O.C2H4O2/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3;1-3-4-5-6-7-8-9(2)10;1-2(3)4/h6,9,11,16H,1,7-8,10,12H2,2-5H3;3-8H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol?
acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol has a molecular weight of 424.67 g/mol, XLogP of 7.42, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol is sourced from PubChem (CID 159991235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).