(1-methylcyclohexyl) 2-propyldec-6-enoate

C20H36O2 — CID 154021076

IUPAC(1-methylcyclohexyl) 2-propyldec-6-enoate
SMILESCCCC=CCCCC(CCC)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C20H36O2/c1-4-6-7-8-9-11-15-18(14-5-2)19(21)22-20(3)16-12-10-13-17-20/h7-8,18H,4-6,9-17H2,1-3H3
InChIKeyFBFFBHPFKUAJCL-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.20
Rot. Bonds10

About (1-methylcyclohexyl) 2-propyldec-6-enoate

(1-methylcyclohexyl) 2-propyldec-6-enoate (PubChem CID 154021076) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-propyldec-6-enoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2-propyldec-6-enoate
PubChem CID154021076
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(1-methylcyclohexyl) 2-propyldec-6-enoate
SMILESCCCC=CCCCC(CCC)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C20H36O2/c1-4-6-7-8-9-11-15-18(14-5-2)19(21)22-20(3)16-12-10-13-17-20/h7-8,18H,4-6,9-17H2,1-3H3
InChIKeyFBFFBHPFKUAJCL-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
ethyl 2-propyltetradec-5-enoate
CID 154049027
ethyl 2-propyloctadec-5-enoate
CID 91292288
dimethylsilyl 2-propyldec-7-enoate
CID 151592091
2-propylhept-6-enoyl 2-propylhept-6-enoate
CID 139914283
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
[1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate
CID 172546319
(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate
CID 123892325
[(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate
CID 175339992
(E)-2-[2-(2-hydroxyethoxy)-2-oxoethyl]dec-6-enoic acid
CID 101278440
1-(1-ethylcyclohexyl)butyl acetate
CID 170557239
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2-propyldec-6-enoate?
The IUPAC name of (1-methylcyclohexyl) 2-propyldec-6-enoate (CID 154021076) is (1-methylcyclohexyl) 2-propyldec-6-enoate.
What is the SMILES notation for (1-methylcyclohexyl) 2-propyldec-6-enoate?
The canonical SMILES for (1-methylcyclohexyl) 2-propyldec-6-enoate is CCCC=CCCCC(CCC)C(=O)OC1(C)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2-propyldec-6-enoate?
The InChIKey is FBFFBHPFKUAJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-4-6-7-8-9-11-15-18(14-5-2)19(21)22-20(3)16-12-10-13-17-20/h7-8,18H,4-6,9-17H2,1-3H3.
What are the key properties of (1-methylcyclohexyl) 2-propyldec-6-enoate?
(1-methylcyclohexyl) 2-propyldec-6-enoate has a molecular weight of 308.51 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2-propyldec-6-enoate is sourced from PubChem (CID 154021076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).