ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate

C29H54O4 — CID 142057621

IUPACethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate
SMILESCC.CC=CCCCCC(=O)OC(C)C.CCCCCCCC(=O)CC[C@H]1CCC(=O)C1C
InChIInChI=1S/C16H28O2.C11H20O2.C2H6/c1-3-4-5-6-7-8-15(17)11-9-14-10-12-16(18)13(14)2;1-4-5-6-7-8-9-11(12)13-10(2)3;1-2/h13-14H,3-12H2,1-2H3;4-5,10H,6-9H2,1-3H3;1-2H3/t13?,14-;;/m0../s1
InChIKeyBOWMARQVAZBASY-HNYZGNTBSA-N
MW466.75 g/mol
LogP8.41
Rot. Bonds15

About ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate

ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate (PubChem CID 142057621) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate.

Molecular Properties

Compound Nameethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate
PubChem CID142057621
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Nameethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate
SMILESCC.CC=CCCCCC(=O)OC(C)C.CCCCCCCC(=O)CC[C@H]1CCC(=O)C1C
InChIInChI=1S/C16H28O2.C11H20O2.C2H6/c1-3-4-5-6-7-8-15(17)11-9-14-10-12-16(18)13(14)2;1-4-5-6-7-8-9-11(12)13-10(2)3;1-2/h13-14H,3-12H2,1-2H3;4-5,10H,6-9H2,1-3H3;1-2H3/t13?,14-;;/m0../s1
InChIKeyBOWMARQVAZBASY-HNYZGNTBSA-N
XLogP8.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate
CID 142233094
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123424292
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406
propan-2-yl (E)-dodec-5-enoate
CID 91750680
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
propan-2-yl (E)-dodec-4-enoate
CID 91750679
propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 11995733

Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate?
The IUPAC name of ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate (CID 142057621) is ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate.
What is the SMILES notation for ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate?
The canonical SMILES for ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate is CC.CC=CCCCCC(=O)OC(C)C.CCCCCCCC(=O)CC[C@H]1CCC(=O)C1C.
What is the InChIKey of ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate?
The InChIKey is BOWMARQVAZBASY-HNYZGNTBSA-N. The full InChI is InChI=1S/C16H28O2.C11H20O2.C2H6/c1-3-4-5-6-7-8-15(17)11-9-14-10-12-16(18)13(14)2;1-4-5-6-7-8-9-11(12)13-10(2)3;1-2/h13-14H,3-12H2,1-2H3;4-5,10H,6-9H2,1-3H3;1-2H3/t13?,14-;;/m0../s1.
What are the key properties of ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate?
ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate has a molecular weight of 466.75 g/mol, XLogP of 8.41, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate is sourced from PubChem (CID 142057621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).