[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate

C22H40O4 — CID 74220966

IUPAC[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OC1CCCC(OC(=O)C(C)CCCCC)C1
InChIInChI=1S/C22H40O4/c1-5-7-9-12-17(3)21(23)25-19-14-11-15-20(16-19)26-22(24)18(4)13-10-8-6-2/h17-20H,5-16H2,1-4H3
InChIKeySMVMBNDMTOEZLQ-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.82
Rot. Bonds12

About [3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate

[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate (PubChem CID 74220966) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is [3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate.

Molecular Properties

Compound Name[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
PubChem CID74220966
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OC1CCCC(OC(=O)C(C)CCCCC)C1
InChIInChI=1S/C22H40O4/c1-5-7-9-12-17(3)21(23)25-19-14-11-15-20(16-19)26-22(24)18(4)13-10-8-6-2/h17-20H,5-16H2,1-4H3
InChIKeySMVMBNDMTOEZLQ-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxycyclohexyl) 2-methylbutanoate
CID 78842013
cycloheptyl 6-hydroxy-2-methylhexanoate
CID 122575742
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
[3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate
CID 175017915
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
cyclopropyl 2-hexyldecanoate
CID 174570245
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
CID 23066705
[3-(6-methylheptoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
CID 23066545
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate
CID 23066139

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate?
The IUPAC name of [3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate (CID 74220966) is [3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate.
What is the SMILES notation for [3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate?
The canonical SMILES for [3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate is CCCCCC(C)C(=O)OC1CCCC(OC(=O)C(C)CCCCC)C1.
What is the InChIKey of [3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate?
The InChIKey is SMVMBNDMTOEZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-7-9-12-17(3)21(23)25-19-14-11-15-20(16-19)26-22(24)18(4)13-10-8-6-2/h17-20H,5-16H2,1-4H3.
What are the key properties of [3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate?
[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate has a molecular weight of 368.56 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate is sourced from PubChem (CID 74220966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).