dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate

C24H38O4 — CID 174683621

IUPACdicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
SMILESO=C(OC1CCCCC1)C1(C(=O)OC2CCCCC2)CCCC2CCCCC21
InChIInChI=1S/C24H38O4/c25-22(27-19-12-3-1-4-13-19)24(23(26)28-20-14-5-2-6-15-20)17-9-11-18-10-7-8-16-21(18)24/h18-21H,1-17H2
InChIKeyDAOBPGYSYWSOFO-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.71
Rot. Bonds4

About dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate

dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate (PubChem CID 174683621) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate.

Molecular Properties

Compound Namedicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
PubChem CID174683621
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namedicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
SMILESO=C(OC1CCCCC1)C1(C(=O)OC2CCCCC2)CCCC2CCCCC21
InChIInChI=1S/C24H38O4/c25-22(27-19-12-3-1-4-13-19)24(23(26)28-20-14-5-2-6-15-20)17-9-11-18-10-7-8-16-21(18)24/h18-21H,1-17H2
InChIKeyDAOBPGYSYWSOFO-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
CID 89428497
diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
CID 68743342
cyclopentyl 1-(aminomethyl)cyclobutane-1-carboxylate
CID 115446204
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
cyclobutyl 1-(aminomethyl)cyclohexane-1-carboxylate
CID 115436637
1-cyclohexyloxycarbonylcyclopentane-1-carboxylic acid
CID 90449500
cyclodecyl cyclodecyloxycarbonyloxy carbonate
CID 139793916
cyclopentyl 1-formyloxycyclobutane-1-carboxylate
CID 90746648
dicyclononyl carbonate
CID 139618210
cycloheptyl hydrogen carbonate
CID 23179405
cyclodecyl 3,3-di(cyclodecyl)-2-(hydroxymethyl)prop-2-enoate
CID 22442315
cyclohexyloxycarbonyl-λ2-stannane
CID 174853148

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
The IUPAC name of dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate (CID 174683621) is dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate.
What is the SMILES notation for dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
The canonical SMILES for dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate is O=C(OC1CCCCC1)C1(C(=O)OC2CCCCC2)CCCC2CCCCC21.
What is the InChIKey of dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
The InChIKey is DAOBPGYSYWSOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c25-22(27-19-12-3-1-4-13-19)24(23(26)28-20-14-5-2-6-15-20)17-9-11-18-10-7-8-16-21(18)24/h18-21H,1-17H2.
What are the key properties of dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate has a molecular weight of 390.56 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate is sourced from PubChem (CID 174683621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).