ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate

C16H26O3 — CID 146164564

IUPACethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate
SMILESC=C[C@@H](C)CCC(O)(/C=C/C(=C)C)CC(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-14(5)9-11-16(18,10-8-13(3)4)12-15(17)19-7-2/h6,8,10,14,18H,1,3,7,9,11-12H2,2,4-5H3/b10-8+/t14-,16?/m1/s1
InChIKeyLPKPJPXBEXYDEF-BVMQXXTASA-N
MW266.38 g/mol
LogP3.41
Rot. Bonds9

About ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate

ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate (PubChem CID 146164564) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate.

Molecular Properties

Compound Nameethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate
PubChem CID146164564
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate
SMILESC=C[C@@H](C)CCC(O)(/C=C/C(=C)C)CC(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-14(5)9-11-16(18,10-8-13(3)4)12-15(17)19-7-2/h6,8,10,14,18H,1,3,7,9,11-12H2,2,4-5H3/b10-8+/t14-,16?/m1/s1
InChIKeyLPKPJPXBEXYDEF-BVMQXXTASA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate?
The IUPAC name of ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate (CID 146164564) is ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate.
What is the SMILES notation for ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate?
The canonical SMILES for ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate is C=C[C@@H](C)CCC(O)(/C=C/C(=C)C)CC(=O)OCC.
What is the InChIKey of ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate?
The InChIKey is LPKPJPXBEXYDEF-BVMQXXTASA-N. The full InChI is InChI=1S/C16H26O3/c1-6-14(5)9-11-16(18,10-8-13(3)4)12-15(17)19-7-2/h6,8,10,14,18H,1,3,7,9,11-12H2,2,4-5H3/b10-8+/t14-,16?/m1/s1.
What are the key properties of ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate?
ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate is sourced from PubChem (CID 146164564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).