3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid

C17H24O4 — CID 54312712

IUPAC3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid
SMILESCCC(C)Oc1cc(C=CC(=O)O)cc(OC(C)CC)c1
InChIInChI=1S/C17H24O4/c1-5-12(3)20-15-9-14(7-8-17(18)19)10-16(11-15)21-13(4)6-2/h7-13H,5-6H2,1-4H3,(H,18,19)
InChIKeySMANSMZQJQPLDR-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.14
Rot. Bonds8

About 3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid

3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid (PubChem CID 54312712) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid
PubChem CID54312712
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid
SMILESCCC(C)Oc1cc(C=CC(=O)O)cc(OC(C)CC)c1
InChIInChI=1S/C17H24O4/c1-5-12(3)20-15-9-14(7-8-17(18)19)10-16(11-15)21-13(4)6-2/h7-13H,5-6H2,1-4H3,(H,18,19)
InChIKeySMANSMZQJQPLDR-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
3-(3-bromo-4-butan-2-yloxyphenyl)prop-2-enoic acid
CID 76983152
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 140807788
butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 130331829
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate
CID 130331796
3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid
CID 54188307
3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 140807784
2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid
CID 79888128
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid (CID 54312712) is 3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid is CCC(C)Oc1cc(C=CC(=O)O)cc(OC(C)CC)c1.
What is the InChIKey of 3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid?
The InChIKey is SMANSMZQJQPLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-12(3)20-15-9-14(7-8-17(18)19)10-16(11-15)21-13(4)6-2/h7-13H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid?
3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54312712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).