1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate

C26H50O5 — CID 142233094

IUPAC1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC(C)C.CCCCCCCC(=O)CCC1CCC(O)C1.CO
InChIInChI=1S/C15H28O2.C10H18O2.CH4O/c1-2-3-4-5-6-7-14(16)10-8-13-9-11-15(17)12-13;1-4-5-6-7-8-10(11)12-9(2)3;1-2/h13,15,17H,2-12H2,1H3;4-5,9H,6-8H2,1-3H3;2H,1H3/b;5-4-;
InChIKeyCPTLFMAANFVWDV-FXHNQCOHSA-N
MW442.68 g/mol
LogP6.15
Rot. Bonds14

About 1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate

1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate (PubChem CID 142233094) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is 1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate.

Molecular Properties

Compound Name1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate
PubChem CID142233094
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Name1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC(C)C.CCCCCCCC(=O)CCC1CCC(O)C1.CO
InChIInChI=1S/C15H28O2.C10H18O2.CH4O/c1-2-3-4-5-6-7-14(16)10-8-13-9-11-15(17)12-13;1-4-5-6-7-8-10(11)12-9(2)3;1-2/h13,15,17H,2-12H2,1H3;4-5,9H,6-8H2,1-3H3;2H,1H3/b;5-4-;
InChIKeyCPTLFMAANFVWDV-FXHNQCOHSA-N
XLogP6.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate with MolForge

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Related Compounds

ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate
CID 142057621
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406
propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123746216
propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
CID 21031321
propan-2-yl (E)-dodec-5-enoate
CID 91750680
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
heptadec-2-en-7-one
CID 54227331
propan-2-yl undecanoate
CID 3016538
propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate?
The IUPAC name of 1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate (CID 142233094) is 1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate.
What is the SMILES notation for 1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate?
The canonical SMILES for 1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate is C/C=C\CCCC(=O)OC(C)C.CCCCCCCC(=O)CCC1CCC(O)C1.CO.
What is the InChIKey of 1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate?
The InChIKey is CPTLFMAANFVWDV-FXHNQCOHSA-N. The full InChI is InChI=1S/C15H28O2.C10H18O2.CH4O/c1-2-3-4-5-6-7-14(16)10-8-13-9-11-15(17)12-13;1-4-5-6-7-8-10(11)12-9(2)3;1-2/h13,15,17H,2-12H2,1H3;4-5,9H,6-8H2,1-3H3;2H,1H3/b;5-4-;.
What are the key properties of 1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate?
1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate has a molecular weight of 442.68 g/mol, XLogP of 6.15, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate is sourced from PubChem (CID 142233094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).