2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid

C30H36O5 — CID 67833747

IUPAC2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid
SMILESCC=C(CC)Oc1ccc(C(=O)C=Cc2ccc(C=CCCCCCC)cc2)c(OCC(=O)O)c1
InChIInChI=1S/C30H36O5/c1-4-7-8-9-10-11-12-23-13-15-24(16-14-23)17-20-28(31)27-19-18-26(35-25(5-2)6-3)21-29(27)34-22-30(32)33/h5,11-21H,4,6-10,22H2,1-3H3,(H,32,33)
InChIKeyFILTYWRDBUNOSV-UHFFFAOYSA-N
MW476.61 g/mol
LogP7.72
Rot. Bonds15

About 2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid

2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid (PubChem CID 67833747) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid
PubChem CID67833747
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid
SMILESCC=C(CC)Oc1ccc(C(=O)C=Cc2ccc(C=CCCCCCC)cc2)c(OCC(=O)O)c1
InChIInChI=1S/C30H36O5/c1-4-7-8-9-10-11-12-23-13-15-24(16-14-23)17-20-28(31)27-19-18-26(35-25(5-2)6-3)21-29(27)34-22-30(32)33/h5,11-21H,4,6-10,22H2,1-3H3,(H,32,33)
InChIKeyFILTYWRDBUNOSV-UHFFFAOYSA-N
XLogP7.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103
2-[4-[(E)-3-[2-(carboxymethoxy)-4-prop-1-en-2-yloxyphenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 19841729
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 19566910
trimethyl-[4-[(E)-non-1-enyl]phenoxy]silane
CID 101261790
2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid
CID 66871316
2-[5-methoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid
CID 66871314
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid (CID 67833747) is 2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid is CC=C(CC)Oc1ccc(C(=O)C=Cc2ccc(C=CCCCCCC)cc2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid?
The InChIKey is FILTYWRDBUNOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O5/c1-4-7-8-9-10-11-12-23-13-15-24(16-14-23)17-20-28(31)27-19-18-26(35-25(5-2)6-3)21-29(27)34-22-30(32)33/h5,11-21H,4,6-10,22H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid?
2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid has a molecular weight of 476.61 g/mol, XLogP of 7.72, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid is sourced from PubChem (CID 67833747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).