ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol

C22H34O3S — CID 142995825

IUPACethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol
SMILESC=C.CC/C(=C\C=C/CC1CC(O)CC(CO)O1)Cc1ccc(CC)s1
InChIInChI=1S/C20H30O3S.C2H4/c1-3-15(11-20-10-9-19(4-2)24-20)7-5-6-8-17-12-16(22)13-18(14-21)23-17;1-2/h5-7,9-10,16-18,21-22H,3-4,8,11-14H2,1-2H3;1-2H2/b6-5-,15-7+;
InChIKeyVDXPYZYAGWRZQJ-XTMBLBBISA-N
MW378.58 g/mol
LogP4.84
Rot. Bonds8

About ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol

ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 142995825) has the molecular formula C22H34O3S and a molecular weight of 378.58 g/mol. Its IUPAC name is ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Nameethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID142995825
Molecular FormulaC22H34O3S
Molecular Weight378.58 g/mol
Exact Mass378.22
IUPAC Nameethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol
SMILESC=C.CC/C(=C\C=C/CC1CC(O)CC(CO)O1)Cc1ccc(CC)s1
InChIInChI=1S/C20H30O3S.C2H4/c1-3-15(11-20-10-9-19(4-2)24-20)7-5-6-8-17-12-16(22)13-18(14-21)23-17;1-2/h5-7,9-10,16-18,21-22H,3-4,8,11-14H2,1-2H3;1-2H2/b6-5-,15-7+;
InChIKeyVDXPYZYAGWRZQJ-XTMBLBBISA-N
XLogP4.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol (CID 142995825) is ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol is C=C.CC/C(=C\C=C/CC1CC(O)CC(CO)O1)Cc1ccc(CC)s1.
What is the InChIKey of ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is VDXPYZYAGWRZQJ-XTMBLBBISA-N. The full InChI is InChI=1S/C20H30O3S.C2H4/c1-3-15(11-20-10-9-19(4-2)24-20)7-5-6-8-17-12-16(22)13-18(14-21)23-17;1-2/h5-7,9-10,16-18,21-22H,3-4,8,11-14H2,1-2H3;1-2H2/b6-5-,15-7+;.
What are the key properties of ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol?
ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 378.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[(2Z,4E)-5-[(5-ethylthiophen-2-yl)methyl]hepta-2,4-dienyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 142995825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).