methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate

C16H24O3 — CID 134947815

IUPACmethyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate
SMILESC/C=C/C=C\[C@@H](C)CC1(O)C=CC[C@]1(C)C(=O)OC
InChIInChI=1S/C16H24O3/c1-5-6-7-9-13(2)12-16(18)11-8-10-15(16,3)14(17)19-4/h5-9,11,13,18H,10,12H2,1-4H3/b6-5+,9-7-/t13-,15-,16?/m1/s1
InChIKeyPCTWPBCGILVUCZ-GALORYFASA-N
MW264.37 g/mol
LogP3.02
Rot. Bonds5

About methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate

methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate (PubChem CID 134947815) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate
PubChem CID134947815
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate
SMILESC/C=C/C=C\[C@@H](C)CC1(O)C=CC[C@]1(C)C(=O)OC
InChIInChI=1S/C16H24O3/c1-5-6-7-9-13(2)12-16(18)11-8-10-15(16,3)14(17)19-4/h5-9,11,13,18H,10,12H2,1-4H3/b6-5+,9-7-/t13-,15-,16?/m1/s1
InChIKeyPCTWPBCGILVUCZ-GALORYFASA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.02
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 methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate (CID 134947815) is methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate is C/C=C/C=C\[C@@H](C)CC1(O)C=CC[C@]1(C)C(=O)OC.
What is the InChIKey of methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate?
The InChIKey is PCTWPBCGILVUCZ-GALORYFASA-N. The full InChI is InChI=1S/C16H24O3/c1-5-6-7-9-13(2)12-16(18)11-8-10-15(16,3)14(17)19-4/h5-9,11,13,18H,10,12H2,1-4H3/b6-5+,9-7-/t13-,15-,16?/m1/s1.
What are the key properties of methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate?
methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate has a molecular weight of 264.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-hydroxy-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 134947815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).