methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate

C28H46O5 — CID 86733057

IUPACmethyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(/C=C/C(=O)CC2CCCCC2)CCC1OC1CCCCO1
InChIInChI=1S/C28H46O5/c1-31-27(30)14-8-3-2-7-13-25-23(16-18-24(29)21-22-11-5-4-6-12-22)17-19-26(25)33-28-15-9-10-20-32-28/h16,18,22-23,25-26,28H,2-15,17,19-21H2,1H3/b18-16+
InChIKeyXKBKTOZRHDUFCZ-FBMGVBCBSA-N
MW462.67 g/mol
LogP6.53
Rot. Bonds13

About methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 86733057) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID86733057
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Namemethyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(/C=C/C(=O)CC2CCCCC2)CCC1OC1CCCCO1
InChIInChI=1S/C28H46O5/c1-31-27(30)14-8-3-2-7-13-25-23(16-18-24(29)21-22-11-5-4-6-12-22)17-19-26(25)33-28-15-9-10-20-32-28/h16,18,22-23,25-26,28H,2-15,17,19-21H2,1H3/b18-16+
InChIKeyXKBKTOZRHDUFCZ-FBMGVBCBSA-N
XLogP6.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 86733057) is methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate is COC(=O)CCCCCCC1C(/C=C/C(=O)CC2CCCCC2)CCC1OC1CCCCO1.
What is the InChIKey of methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is XKBKTOZRHDUFCZ-FBMGVBCBSA-N. The full InChI is InChI=1S/C28H46O5/c1-31-27(30)14-8-3-2-7-13-25-23(16-18-24(29)21-22-11-5-4-6-12-22)17-19-26(25)33-28-15-9-10-20-32-28/h16,18,22-23,25-26,28H,2-15,17,19-21H2,1H3/b18-16+.
What are the key properties of methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 462.67 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(E)-4-cyclohexyl-3-oxobut-1-enyl]-5-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 86733057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).