3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid

C17H24O3S — CID 76996115

IUPAC3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CC(OCc2sccc2C=CC(=O)O)CC(C)(C)C1
InChIInChI=1S/C17H24O3S/c1-12-8-14(10-17(2,3)9-12)20-11-15-13(6-7-21-15)4-5-16(18)19/h4-7,12,14H,8-11H2,1-3H3,(H,18,19)
InChIKeyXSJDNDSKDZJASO-UHFFFAOYSA-N
MW308.44 g/mol
LogP4.58
Rot. Bonds5

About 3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76996115) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76996115
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CC(OCc2sccc2C=CC(=O)O)CC(C)(C)C1
InChIInChI=1S/C17H24O3S/c1-12-8-14(10-17(2,3)9-12)20-11-15-13(6-7-21-15)4-5-16(18)19/h4-7,12,14H,8-11H2,1-3H3,(H,18,19)
InChIKeyXSJDNDSKDZJASO-UHFFFAOYSA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid (CID 76996115) is 3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid is CC1CC(OCc2sccc2C=CC(=O)O)CC(C)(C)C1.
What is the InChIKey of 3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is XSJDNDSKDZJASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-12-8-14(10-17(2,3)9-12)20-11-15-13(6-7-21-15)4-5-16(18)19/h4-7,12,14H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 308.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76996115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).