(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid

C14H18O4 — CID 43267855

IUPAC(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCCC(C)Oc1ccc(OC)cc1/C=C/C(=O)O
InChIInChI=1S/C14H18O4/c1-4-10(2)18-13-7-6-12(17-3)9-11(13)5-8-14(15)16/h5-10H,4H2,1-3H3,(H,15,16)/b8-5+
InChIKeySEJOLWOKPDRWKC-VMPITWQZSA-N
MW250.29 g/mol
LogP2.97
Rot. Bonds6

About (E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid

(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid (PubChem CID 43267855) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
PubChem CID43267855
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCCC(C)Oc1ccc(OC)cc1/C=C/C(=O)O
InChIInChI=1S/C14H18O4/c1-4-10(2)18-13-7-6-12(17-3)9-11(13)5-8-14(15)16/h5-10H,4H2,1-3H3,(H,15,16)/b8-5+
InChIKeySEJOLWOKPDRWKC-VMPITWQZSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.97
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-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106454077
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 43267848
3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid
CID 77020753
3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
CID 76939169
(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
3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 76954491
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid
CID 83038950
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid (CID 43267855) is (E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid is CCC(C)Oc1ccc(OC)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid?
The InChIKey is SEJOLWOKPDRWKC-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-10(2)18-13-7-6-12(17-3)9-11(13)5-8-14(15)16/h5-10H,4H2,1-3H3,(H,15,16)/b8-5+.
What are the key properties of (E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid?
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 43267855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).