2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid

C13H22O3 — CID 123576259

IUPAC2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid
SMILESCCCC=CC(=CC(C)CC)OCC(=O)O
InChIInChI=1S/C13H22O3/c1-4-6-7-8-12(9-11(3)5-2)16-10-13(14)15/h7-9,11H,4-6,10H2,1-3H3,(H,14,15)
InChIKeyVTCKPGFDCRDUPH-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.37
Rot. Bonds8

About 2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid

2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid (PubChem CID 123576259) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid.

Molecular Properties

Compound Name2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid
PubChem CID123576259
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid
SMILESCCCC=CC(=CC(C)CC)OCC(=O)O
InChIInChI=1S/C13H22O3/c1-4-6-7-8-12(9-11(3)5-2)16-10-13(14)15/h7-9,11H,4-6,10H2,1-3H3,(H,14,15)
InChIKeyVTCKPGFDCRDUPH-UHFFFAOYSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.37
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

2,2-Dimethylphenoxyacetic acid
CID 67854668
2-(3-Fluorocyclohexa-1,5-dien-1-yl)oxyacetic acid
CID 68062987
2-(3,4-Difluorocyclohexa-1,5-dien-1-yl)oxyacetic acid
CID 68062994
propan-2-yl 2-[(E)-2-methylhex-4-en-3-yl]oxyacetate
CID 13673785
propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate
CID 134880617
2-Cyclohexa-1,5-dien-1-yloxypropanoic acid
CID 19091998
2-[6-(Oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid
CID 22241455
2-(3,5-Dimethylbenzene-4-id-1-yl)oxyacetic acid;yttrium
CID 58960774
2-(4-Chloro-4-methylcyclohexa-1,5-dien-1-yl)oxyacetic acid
CID 69128917
1,4-Diethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 70630679
dimethyl (Z)-2-(cyclohexa-1,5-dien-1-ylmethoxy)-3-hydroxybut-2-enedioate
CID 71021815
2-[4-(2-Methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid
CID 71023169

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid?
The IUPAC name of 2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid (CID 123576259) is 2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid.
What is the SMILES notation for 2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid?
The canonical SMILES for 2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid is CCCC=CC(=CC(C)CC)OCC(=O)O.
What is the InChIKey of 2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid?
The InChIKey is VTCKPGFDCRDUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-6-7-8-12(9-11(3)5-2)16-10-13(14)15/h7-9,11H,4-6,10H2,1-3H3,(H,14,15).
What are the key properties of 2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid?
2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid has a molecular weight of 226.32 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyldeca-4,6-dien-5-yloxy)acetic acid is sourced from PubChem (CID 123576259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).