2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid

C13H18O3 — CID 142823734

IUPAC2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid
SMILESC=C/C=C(C)\C(OCC(=O)O)=C(C)/C=C\C
InChIInChI=1S/C13H18O3/c1-5-7-10(3)13(11(4)8-6-2)16-9-12(14)15/h5-8H,1,9H2,2-4H3,(H,14,15)/b8-6-,10-7-,13-11+
InChIKeyVMXJNKNNMCKDAK-DRNWVJOKSA-N
MW222.28 g/mol
LogP3.07
Rot. Bonds6

About 2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid

2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid (PubChem CID 142823734) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid
PubChem CID142823734
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid
SMILESC=C/C=C(C)\C(OCC(=O)O)=C(C)/C=C\C
InChIInChI=1S/C13H18O3/c1-5-7-10(3)13(11(4)8-6-2)16-9-12(14)15/h5-8H,1,9H2,2-4H3,(H,14,15)/b8-6-,10-7-,13-11+
InChIKeyVMXJNKNNMCKDAK-DRNWVJOKSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-penta-2,4-dien-2-yl]oxyacetic acid
CID 171093400
(3E,5E,7E)-4,5,6-trimethylnona-1,3,5,7-tetraene
CID 21336128
4,5,6,7,8-pentamethylundeca-1,3,5,7,9-pentaene
CID 59890757
(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
CID 88512756
2-penta-1,3-dien-3-yloxyacetic acid
CID 91026141
ethane;ethene;(3Z,5Z,7Z)-5-ethenyl-4,6-dimethylnona-1,3,5,7-tetraene
CID 143865216
(3Z,5Z)-hepta-1,3,5-trien-4-amine
CID 171106725
2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid
CID 174413466
(3E,6E,8Z)-4-methyl-6-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 130346277
ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid
CID 170598218
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032
(6Z)-1-amino-6-[(Z)-prop-1-enyl]nona-6,8-dien-3-one
CID 163240839

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid?
The IUPAC name of 2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid (CID 142823734) is 2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid?
The canonical SMILES for 2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid is C=C/C=C(C)\C(OCC(=O)O)=C(C)/C=C\C.
What is the InChIKey of 2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid?
The InChIKey is VMXJNKNNMCKDAK-DRNWVJOKSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-7-10(3)13(11(4)8-6-2)16-9-12(14)15/h5-8H,1,9H2,2-4H3,(H,14,15)/b8-6-,10-7-,13-11+.
What are the key properties of 2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid?
2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid has a molecular weight of 222.28 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid is sourced from PubChem (CID 142823734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).