2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid

C32H50O3 — CID 162250721

IUPAC2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid
SMILESCCC(C)OC(C)CC.CCCCCCCCCC=CC=CC=Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C24H32O2.C8H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19-23(22)20-21-24(25)26;1-5-7(3)9-8(4)6-2/h10-21H,2-9H2,1H3,(H,25,26);7-8H,5-6H2,1-4H3
InChIKeyZXYKIOUMOJVBIT-UHFFFAOYSA-N
MW482.75 g/mol
LogP9.65
Rot. Bonds17

About 2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid

2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid (PubChem CID 162250721) has the molecular formula C32H50O3 and a molecular weight of 482.75 g/mol. Its IUPAC name is 2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid
PubChem CID162250721
Molecular FormulaC32H50O3
Molecular Weight482.75 g/mol
Exact Mass482.38
IUPAC Name2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid
SMILESCCC(C)OC(C)CC.CCCCCCCCCC=CC=CC=Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C24H32O2.C8H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19-23(22)20-21-24(25)26;1-5-7(3)9-8(4)6-2/h10-21H,2-9H2,1H3,(H,25,26);7-8H,5-6H2,1-4H3
InChIKeyZXYKIOUMOJVBIT-UHFFFAOYSA-N
XLogP9.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 59.65
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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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid (CID 162250721) is 2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid is CCC(C)OC(C)CC.CCCCCCCCCC=CC=CC=Cc1ccccc1C=CC(=O)O.
What is the InChIKey of 2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid?
The InChIKey is ZXYKIOUMOJVBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2.C8H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19-23(22)20-21-24(25)26;1-5-7(3)9-8(4)6-2/h10-21H,2-9H2,1H3,(H,25,26);7-8H,5-6H2,1-4H3.
What are the key properties of 2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid?
2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid has a molecular weight of 482.75 g/mol, XLogP of 9.65, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid is sourced from PubChem (CID 162250721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).