4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate

C29H54O4 — CID 161127973

IUPAC4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate
SMILESCCCCCCCCCCCCCCC1C(OC(=O)CCC(=O)OC)CCCC1(CC)CC
InChIInChI=1S/C29H54O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-20-25-26(21-19-24-29(25,6-2)7-3)33-28(31)23-22-27(30)32-4/h25-26H,5-24H2,1-4H3
InChIKeyULUOWJUTKLRTPH-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.55
Rot. Bonds19

About 4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate

4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate (PubChem CID 161127973) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate
PubChem CID161127973
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate
SMILESCCCCCCCCCCCCCCC1C(OC(=O)CCC(=O)OC)CCCC1(CC)CC
InChIInChI=1S/C29H54O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-20-25-26(21-19-24-29(25,6-2)7-3)33-28(31)23-22-27(30)32-4/h25-26H,5-24H2,1-4H3
InChIKeyULUOWJUTKLRTPH-UHFFFAOYSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.55
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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Frequently Asked Questions

What is the IUPAC name of 4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate?
The IUPAC name of 4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate (CID 161127973) is 4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate?
The canonical SMILES for 4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate is CCCCCCCCCCCCCCC1C(OC(=O)CCC(=O)OC)CCCC1(CC)CC.
What is the InChIKey of 4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate?
The InChIKey is ULUOWJUTKLRTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-20-25-26(21-19-24-29(25,6-2)7-3)33-28(31)23-22-27(30)32-4/h25-26H,5-24H2,1-4H3.
What are the key properties of 4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate?
4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate has a molecular weight of 466.75 g/mol, XLogP of 8.55, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate is sourced from PubChem (CID 161127973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).