ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate

C27H40O4 — CID 145379590

IUPACethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate
SMILESCC.CC#CCC(C)C/C=C/C1[C@H](O)CC[C@@H]1c1cccc(CCCC(=O)OC)c1O
InChIInChI=1S/C25H34O4.C2H6/c1-4-5-9-18(2)10-6-13-21-20(16-17-23(21)26)22-14-7-11-19(25(22)28)12-8-15-24(27)29-3;1-2/h6-7,11,13-14,18,20-21,23,26,28H,8-10,12,15-17H2,1-3H3;1-2H3/b13-6+;/t18?,20-,21?,23+;/m0./s1
InChIKeyOTKCICNPLRNYSF-WIWZAMDGSA-N
MW428.61 g/mol
LogP5.76
Rot. Bonds9

About ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate

ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate (PubChem CID 145379590) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate.

Molecular Properties

Compound Nameethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate
PubChem CID145379590
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Nameethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate
SMILESCC.CC#CCC(C)C/C=C/C1[C@H](O)CC[C@@H]1c1cccc(CCCC(=O)OC)c1O
InChIInChI=1S/C25H34O4.C2H6/c1-4-5-9-18(2)10-6-13-21-20(16-17-23(21)26)22-14-7-11-19(25(22)28)12-8-15-24(27)29-3;1-2/h6-7,11,13-14,18,20-21,23,26,28H,8-10,12,15-17H2,1-3H3;1-2H3/b13-6+;/t18?,20-,21?,23+;/m0./s1
InChIKeyOTKCICNPLRNYSF-WIWZAMDGSA-N
XLogP5.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate 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 ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate?
The IUPAC name of ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate (CID 145379590) is ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate.
What is the SMILES notation for ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate?
The canonical SMILES for ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate is CC.CC#CCC(C)C/C=C/C1[C@H](O)CC[C@@H]1c1cccc(CCCC(=O)OC)c1O.
What is the InChIKey of ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate?
The InChIKey is OTKCICNPLRNYSF-WIWZAMDGSA-N. The full InChI is InChI=1S/C25H34O4.C2H6/c1-4-5-9-18(2)10-6-13-21-20(16-17-23(21)26)22-14-7-11-19(25(22)28)12-8-15-24(27)29-3;1-2/h6-7,11,13-14,18,20-21,23,26,28H,8-10,12,15-17H2,1-3H3;1-2H3/b13-6+;/t18?,20-,21?,23+;/m0./s1.
What are the key properties of ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate?
ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate has a molecular weight of 428.61 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate is sourced from PubChem (CID 145379590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).