2-methyl-5-octa-2,4-dienoxypent-2-enoic acid

C14H22O3 — CID 173011527

IUPAC2-methyl-5-octa-2,4-dienoxypent-2-enoic acid
SMILESCCCC=CC=CCOCCC=C(C)C(=O)O
InChIInChI=1S/C14H22O3/c1-3-4-5-6-7-8-11-17-12-9-10-13(2)14(15)16/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,15,16)
InChIKeyPFQWVDKWRJTSPI-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.34
Rot. Bonds9

About 2-methyl-5-octa-2,4-dienoxypent-2-enoic acid

2-methyl-5-octa-2,4-dienoxypent-2-enoic acid (PubChem CID 173011527) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-methyl-5-octa-2,4-dienoxypent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-octa-2,4-dienoxypent-2-enoic acid
PubChem CID173011527
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-methyl-5-octa-2,4-dienoxypent-2-enoic acid
SMILESCCCC=CC=CCOCCC=C(C)C(=O)O
InChIInChI=1S/C14H22O3/c1-3-4-5-6-7-8-11-17-12-9-10-13(2)14(15)16/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,15,16)
InChIKeyPFQWVDKWRJTSPI-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(2-propoxyethoxy)pent-2-enoic acid
CID 123853620
2-methyl-5-pentoxypent-2-enoic acid
CID 173186869
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
2-methyldeca-2,4,6-trienoic acid
CID 54490128
(3E)-nona-3,5-dien-2-one
CID 131243861
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
5-[2-(dimethylamino)ethoxy]-2-methylpent-2-enoic acid
CID 173097530
2-methyl-7-propoxyhept-2-enoic acid
CID 123969455
(2E,4E)-6-butoxyhexa-2,4-dienoic acid
CID 88991006
2-methyl-5-sulfanyloxypent-2-enoic acid
CID 57297654
bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride
CID 173034398
5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid
CID 173008907

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-octa-2,4-dienoxypent-2-enoic acid?
The IUPAC name of 2-methyl-5-octa-2,4-dienoxypent-2-enoic acid (CID 173011527) is 2-methyl-5-octa-2,4-dienoxypent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-octa-2,4-dienoxypent-2-enoic acid?
The canonical SMILES for 2-methyl-5-octa-2,4-dienoxypent-2-enoic acid is CCCC=CC=CCOCCC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-5-octa-2,4-dienoxypent-2-enoic acid?
The InChIKey is PFQWVDKWRJTSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-4-5-6-7-8-11-17-12-9-10-13(2)14(15)16/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-5-octa-2,4-dienoxypent-2-enoic acid?
2-methyl-5-octa-2,4-dienoxypent-2-enoic acid has a molecular weight of 238.33 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-octa-2,4-dienoxypent-2-enoic acid is sourced from PubChem (CID 173011527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).