4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate

C33H60O6 — CID 156758333

IUPAC4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate
SMILESCC(C)CCCOC(=O)CCC1CCC(CCC(=O)OCCCC(C)C)C(CCC(=O)OCCCC(C)C)C1
InChIInChI=1S/C33H60O6/c1-25(2)10-7-21-37-31(34)18-14-28-13-15-29(16-19-32(35)38-22-8-11-26(3)4)30(24-28)17-20-33(36)39-23-9-12-27(5)6/h25-30H,7-24H2,1-6H3
InChIKeyJTFBCCYMRXGSMF-UHFFFAOYSA-N
MW552.84 g/mol
LogP8.30
Rot. Bonds21

About 4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate

4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate (PubChem CID 156758333) has the molecular formula C33H60O6 and a molecular weight of 552.84 g/mol. Its IUPAC name is 4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate.

Molecular Properties

Compound Name4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate
PubChem CID156758333
Molecular FormulaC33H60O6
Molecular Weight552.84 g/mol
Exact Mass552.44
IUPAC Name4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate
SMILESCC(C)CCCOC(=O)CCC1CCC(CCC(=O)OCCCC(C)C)C(CCC(=O)OCCCC(C)C)C1
InChIInChI=1S/C33H60O6/c1-25(2)10-7-21-37-31(34)18-14-28-13-15-29(16-19-32(35)38-22-8-11-26(3)4)30(24-28)17-20-33(36)39-23-9-12-27(5)6/h25-30H,7-24H2,1-6H3
InChIKeyJTFBCCYMRXGSMF-UHFFFAOYSA-N
XLogP8.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid
CID 175134622
7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate
CID 156758329
4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
CID 91701965
bis(4-methylpentyl) heptadecanedioate
CID 87117081
6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
CID 91713284
4-methylpentyl 16-methylheptadecanoate
CID 118937191
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
4-methylpentyl 2-piperidin-4-ylacetate
CID 79608603
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(5-methylhexyl) nonanedioate
CID 134283781

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate?
The IUPAC name of 4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate (CID 156758333) is 4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate.
What is the SMILES notation for 4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate?
The canonical SMILES for 4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate is CC(C)CCCOC(=O)CCC1CCC(CCC(=O)OCCCC(C)C)C(CCC(=O)OCCCC(C)C)C1.
What is the InChIKey of 4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate?
The InChIKey is JTFBCCYMRXGSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O6/c1-25(2)10-7-21-37-31(34)18-14-28-13-15-29(16-19-32(35)38-22-8-11-26(3)4)30(24-28)17-20-33(36)39-23-9-12-27(5)6/h25-30H,7-24H2,1-6H3.
What are the key properties of 4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate?
4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate has a molecular weight of 552.84 g/mol, XLogP of 8.30, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate is sourced from PubChem (CID 156758333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).