3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate

C16H22O5 — CID 159554839

IUPAC3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate
SMILESCCCOC(=O)CC.COc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C10H10O3.C6H12O2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12;1-3-5-8-6(7)4-2/h2-7H,1H3,(H,11,12);3-5H2,1-2H3
InChIKeyMFVVZVSZQNBMKI-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.14
Rot. Bonds6

About 3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate

3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate (PubChem CID 159554839) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate
PubChem CID159554839
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate
SMILESCCCOC(=O)CC.COc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C10H10O3.C6H12O2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12;1-3-5-8-6(7)4-2/h2-7H,1H3,(H,11,12);3-5H2,1-2H3
InChIKeyMFVVZVSZQNBMKI-UHFFFAOYSA-N
XLogP3.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate
CID 157202203
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987008
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate?
The IUPAC name of 3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate (CID 159554839) is 3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate.
What is the SMILES notation for 3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate?
The canonical SMILES for 3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate is CCCOC(=O)CC.COc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate?
The InChIKey is MFVVZVSZQNBMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3.C6H12O2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12;1-3-5-8-6(7)4-2/h2-7H,1H3,(H,11,12);3-5H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate?
3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate has a molecular weight of 294.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate is sourced from PubChem (CID 159554839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).