3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate

C24H44O3 — CID 142123058

IUPAC3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC.CCCCCCCC(C)CCC1CCC(=O)C1
InChIInChI=1S/C16H30O.C8H14O2/c1-3-4-5-6-7-8-14(2)9-10-15-11-12-16(17)13-15;1-3-4-5-6-7-8(9)10-2/h14-15H,3-13H2,1-2H3;3-4H,5-7H2,1-2H3/b;4-3-
InChIKeyGQSMIMKEBRMEJQ-QGAMPUOQSA-N
MW380.61 g/mol
LogP7.04
Rot. Bonds13

About 3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate

3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate (PubChem CID 142123058) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is 3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate.

Molecular Properties

Compound Name3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate
PubChem CID142123058
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Name3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC.CCCCCCCC(C)CCC1CCC(=O)C1
InChIInChI=1S/C16H30O.C8H14O2/c1-3-4-5-6-7-8-14(2)9-10-15-11-12-16(17)13-15;1-3-4-5-6-7-8(9)10-2/h14-15H,3-13H2,1-2H3;3-4H,5-7H2,1-2H3/b;4-3-
InChIKeyGQSMIMKEBRMEJQ-QGAMPUOQSA-N
XLogP7.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3-methyldecyl)cyclopentan-1-one
CID 142057625
methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene
CID 144568929
azane;methyl 4-methylhexadecanoate
CID 174610409
methyl dodec-5-enoate
CID 86010951
methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
CID 57051162
1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate
CID 142123069
hexadecan-2-one;3-undecylcyclopentan-1-one
CID 69382270
3-pentylcyclopentan-1-one
CID 11040911
methyl (Z)-undec-5-enoate
CID 11469683
methyl (Z,14R)-14-methylhexadec-7-enoate
CID 170988097

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate?
The IUPAC name of 3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate (CID 142123058) is 3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate.
What is the SMILES notation for 3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate?
The canonical SMILES for 3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate is C/C=C\CCCC(=O)OC.CCCCCCCC(C)CCC1CCC(=O)C1.
What is the InChIKey of 3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate?
The InChIKey is GQSMIMKEBRMEJQ-QGAMPUOQSA-N. The full InChI is InChI=1S/C16H30O.C8H14O2/c1-3-4-5-6-7-8-14(2)9-10-15-11-12-16(17)13-15;1-3-4-5-6-7-8(9)10-2/h14-15H,3-13H2,1-2H3;3-4H,5-7H2,1-2H3/b;4-3-.
What are the key properties of 3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate?
3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate has a molecular weight of 380.61 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate is sourced from PubChem (CID 142123058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).