bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate

C24H34O4 — CID 70018713

IUPACbis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
SMILESCCC1(OC(=O)c2ccc(C(=O)OC3(CC)CCCCC3)cc2)CCCCC1
InChIInChI=1S/C24H34O4/c1-3-23(15-7-5-8-16-23)27-21(25)19-11-13-20(14-12-19)22(26)28-24(4-2)17-9-6-10-18-24/h11-14H,3-10,15-18H2,1-2H3
InChIKeyQJYKENSDMJACSL-UHFFFAOYSA-N
MW386.53 g/mol
LogP6.23
Rot. Bonds6

About bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate

bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate (PubChem CID 70018713) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
PubChem CID70018713
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Namebis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
SMILESCCC1(OC(=O)c2ccc(C(=O)OC3(CC)CCCCC3)cc2)CCCCC1
InChIInChI=1S/C24H34O4/c1-3-23(15-7-5-8-16-23)27-21(25)19-11-13-20(14-12-19)22(26)28-24(4-2)17-9-6-10-18-24/h11-14H,3-10,15-18H2,1-2H3
InChIKeyQJYKENSDMJACSL-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684614
3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid
CID 174249446
(1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate
CID 126604209
(1-ethylcyclopentyl) 4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
CID 172794118
(1-ethylcyclopentyl) 3-ethenyl-5-hydroxybenzoate
CID 164960055
(1-ethylcyclohexyl) methyl carbonate
CID 59539840
(1-ethylcyclohexyl) 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 140773884
(1-ethylcyclopentyl) 6-(2,5-dimethylhex-1-en-3-yl)naphthalene-2-carboxylate
CID 123753086
(1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate
CID 123675780
(1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate
CID 172518364
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
(1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate
CID 58836378

Frequently Asked Questions

What is the IUPAC name of bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate (CID 70018713) is bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate is CCC1(OC(=O)c2ccc(C(=O)OC3(CC)CCCCC3)cc2)CCCCC1.
What is the InChIKey of bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate?
The InChIKey is QJYKENSDMJACSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-3-23(15-7-5-8-16-23)27-21(25)19-11-13-20(14-12-19)22(26)28-24(4-2)17-9-6-10-18-24/h11-14H,3-10,15-18H2,1-2H3.
What are the key properties of bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate?
bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate has a molecular weight of 386.53 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 70018713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).