(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol

C17H28O5 — CID 142376812

IUPAC(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.COc1ccc(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C11H12O4.C4H10O.C2H6/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2;1-4(2,3)5;1-2/h3-7H,1-2H3,(H,12,13);5H,1-3H3;1-2H3/b6-4+;;
InChIKeyNOODLQJTDLBUCT-SLNOCBGISA-N
MW312.41 g/mol
LogP3.61
Rot. Bonds4

About (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol

(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol (PubChem CID 142376812) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
PubChem CID142376812
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.COc1ccc(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C11H12O4.C4H10O.C2H6/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2;1-4(2,3)5;1-2/h3-7H,1-2H3,(H,12,13);5H,1-3H3;1-2H3/b6-4+;;
InChIKeyNOODLQJTDLBUCT-SLNOCBGISA-N
XLogP3.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
CID 67184403
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
CID 123996888

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol (CID 142376812) is (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol is CC.CC(C)(C)O.COc1ccc(/C=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol?
The InChIKey is NOODLQJTDLBUCT-SLNOCBGISA-N. The full InChI is InChI=1S/C11H12O4.C4H10O.C2H6/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2;1-4(2,3)5;1-2/h3-7H,1-2H3,(H,12,13);5H,1-3H3;1-2H3/b6-4+;;.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol?
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol has a molecular weight of 312.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol is sourced from PubChem (CID 142376812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).