3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid

C16H22O4 — CID 76908750

IUPAC3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
SMILESCCCCOCCOCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-2-3-10-19-11-12-20-13-15-6-4-14(5-7-15)8-9-16(17)18/h4-9H,2-3,10-13H2,1H3,(H,17,18)
InChIKeyCWZSCSIJTXOTKW-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.12
Rot. Bonds10

About 3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid

3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 76908750) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
PubChem CID76908750
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
SMILESCCCCOCCOCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-2-3-10-19-11-12-20-13-15-6-4-14(5-7-15)8-9-16(17)18/h4-9H,2-3,10-13H2,1H3,(H,17,18)
InChIKeyCWZSCSIJTXOTKW-UHFFFAOYSA-N
XLogP3.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid
CID 76996157
2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate
CID 163464588
acetic acid;butoxymethylbenzene
CID 139463153
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
2-[4-(butoxymethyl)phenyl]ethenyl-trimethylazanium
CID 87407094
1-(butoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]phenyl]phenyl]benzene
CID 67677624
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid
CID 20989085
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid
CID 76908991

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid (CID 76908750) is 3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid is CCCCOCCOCc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is CWZSCSIJTXOTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-3-10-19-11-12-20-13-15-6-4-14(5-7-15)8-9-16(17)18/h4-9H,2-3,10-13H2,1H3,(H,17,18).
What are the key properties of 3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid?
3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).