[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate

C21H32O4 — CID 139899689

IUPAC[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)C(=O)OC(O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H32O4/c1-15(2)9-7-11-17(5)13-19(22)21(24)25-20(23)14-18(6)12-8-10-16(3)4/h9-10,13-14,20,23H,7-8,11-12H2,1-6H3/b17-13+,18-14+
InChIKeyLOFAYETZCYLEHQ-HBKJEHTGSA-N
MW348.48 g/mol
LogP4.80
Rot. Bonds10

About [(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate

[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate (PubChem CID 139899689) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate.

Molecular Properties

Compound Name[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate
PubChem CID139899689
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)C(=O)OC(O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H32O4/c1-15(2)9-7-11-17(5)13-19(22)21(24)25-20(23)14-18(6)12-8-10-16(3)4/h9-10,13-14,20,23H,7-8,11-12H2,1-6H3/b17-13+,18-14+
InChIKeyLOFAYETZCYLEHQ-HBKJEHTGSA-N
XLogP4.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate with MolForge

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Related Compounds

4-[(2Z)-1-hydroxy-3,7-dimethylocta-2,6-dienoxy]-4-oxobutanoic acid
CID 174852652
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
CID 57137605
(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienal
CID 6433322
hydroxy-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxophosphanium
CID 88942982
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
4,8-dimethylnona-3,7-dien-2-yl butanoate
CID 71367305
tetrakis((2E)-3,7-dimethylocta-2,6-dienoate);molybdenum(4+)
CID 175882289
(2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene
CID 5352435
barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)
CID 175905407
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521

Frequently Asked Questions

What is the IUPAC name of [(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate?
The IUPAC name of [(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate (CID 139899689) is [(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate.
What is the SMILES notation for [(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate?
The canonical SMILES for [(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate is CC(C)=CCC/C(C)=C/C(=O)C(=O)OC(O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate?
The InChIKey is LOFAYETZCYLEHQ-HBKJEHTGSA-N. The full InChI is InChI=1S/C21H32O4/c1-15(2)9-7-11-17(5)13-19(22)21(24)25-20(23)14-18(6)12-8-10-16(3)4/h9-10,13-14,20,23H,7-8,11-12H2,1-6H3/b17-13+,18-14+.
What are the key properties of [(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate?
[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate has a molecular weight of 348.48 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate is sourced from PubChem (CID 139899689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).