1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate

C16H28O4 — CID 91704743

IUPAC1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCCC1CCCCC1
InChIInChI=1S/C16H28O4/c1-13(2)12-20-16(18)9-8-15(17)19-11-10-14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3
InChIKeyCTCLNKAKUZKSNP-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds8

About 1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate

1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate (PubChem CID 91704743) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
PubChem CID91704743
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCCC1CCCCC1
InChIInChI=1S/C16H28O4/c1-13(2)12-20-16(18)9-8-15(17)19-11-10-14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3
InChIKeyCTCLNKAKUZKSNP-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentylethyl butanoate
CID 142409115
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827
bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
CID 118088621
4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
CID 91701965
2-cyclopropylethyl 3-(propan-2-ylamino)propanoate
CID 106202501
2-cyclohexylethyl 2-aminoacetate
CID 54016535
2-cyclohexylethyl 2-hydroxyacetate
CID 67340221
bis(2-cyclopentylethyl) propanedioate
CID 67140627
propyl 3-cyclopentylpropanoate
CID 43389546
2-cyclohexylethyl 2-iodopropanoate
CID 155660085
4-O-(2-methylcyclohexyl) 1-O-(2-methylpropyl) butanedioate
CID 91702025
3-cyclopentyl-N-(2-methylpropoxy)propanamide
CID 115409709

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate?
The IUPAC name of 1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate (CID 91704743) is 1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate.
What is the SMILES notation for 1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate?
The canonical SMILES for 1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate is CC(C)COC(=O)CCC(=O)OCCC1CCCCC1.
What is the InChIKey of 1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate?
The InChIKey is CTCLNKAKUZKSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-13(2)12-20-16(18)9-8-15(17)19-11-10-14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate?
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate is sourced from PubChem (CID 91704743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).