methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate

C14H18O4 — CID 132819220

IUPACmethyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate
SMILESC/C=C/C=C/C(=O)O[C@@H]1C=C(C(=O)OC)CCC1
InChIInChI=1S/C14H18O4/c1-3-4-5-9-13(15)18-12-8-6-7-11(10-12)14(16)17-2/h3-5,9-10,12H,6-8H2,1-2H3/b4-3+,9-5+/t12-/m0/s1
InChIKeyPLLCIBGUJHTMAI-NFUAJREHSA-N
MW250.29 g/mol
LogP2.31
Rot. Bonds4

About methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate

methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate (PubChem CID 132819220) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate
PubChem CID132819220
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate
SMILESC/C=C/C=C/C(=O)O[C@@H]1C=C(C(=O)OC)CCC1
InChIInChI=1S/C14H18O4/c1-3-4-5-9-13(15)18-12-8-6-7-11(10-12)14(16)17-2/h3-5,9-10,12H,6-8H2,1-2H3/b4-3+,9-5+/t12-/m0/s1
InChIKeyPLLCIBGUJHTMAI-NFUAJREHSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Muricadienin
CID 101949818
Methyl cyclohex-1-ene-1-carboxylate
CID 87647
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
Squamostanal A
CID 85308895
10-Oxo-11-octadecen-13-olide
CID 9882599
Muridienin 3
CID 131751209
Muridienin 2
CID 131751211
13,13'-Dehydrohomoancepsenolide
CID 10045822
Homoancepsenolide
CID 10318257
(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599
Patulolide A
CID 6438683
Patulolide B
CID 6444101

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate (CID 132819220) is methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate is C/C=C/C=C/C(=O)O[C@@H]1C=C(C(=O)OC)CCC1.
What is the InChIKey of methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate?
The InChIKey is PLLCIBGUJHTMAI-NFUAJREHSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-4-5-9-13(15)18-12-8-6-7-11(10-12)14(16)17-2/h3-5,9-10,12H,6-8H2,1-2H3/b4-3+,9-5+/t12-/m0/s1.
What are the key properties of methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate?
methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate is sourced from PubChem (CID 132819220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).