ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate

C36H46O4 — CID 144531065

IUPACethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate
SMILESCC.CC.COC(=O)C1CCCCC1c1ccc2ccc3c(C4CCCCC4C(=O)OC)ccc4ccc1c2c43
InChIInChI=1S/C32H34O4.2C2H6/c1-35-31(33)27-9-5-3-7-21(27)23-15-11-19-14-18-26-24(22-8-4-6-10-28(22)32(34)36-2)16-12-20-13-17-25(23)29(19)30(20)26;2*1-2/h11-18,21-22,27-28H,3-10H2,1-2H3;2*1-2H3
InChIKeyWFXDOKWJCSAWLN-UHFFFAOYSA-N
MW542.76 g/mol
LogP9.53
Rot. Bonds4

About ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate

ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate (PubChem CID 144531065) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate
PubChem CID144531065
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Nameethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate
SMILESCC.CC.COC(=O)C1CCCCC1c1ccc2ccc3c(C4CCCCC4C(=O)OC)ccc4ccc1c2c43
InChIInChI=1S/C32H34O4.2C2H6/c1-35-31(33)27-9-5-3-7-21(27)23-15-11-19-14-18-26-24(22-8-4-6-10-28(22)32(34)36-2)16-12-20-13-17-25(23)29(19)30(20)26;2*1-2/h11-18,21-22,27-28H,3-10H2,1-2H3;2*1-2H3
InChIKeyWFXDOKWJCSAWLN-UHFFFAOYSA-N
XLogP9.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,3-dichlorophenyl)cyclohexane-1-carboxylate
CID 82250036
methyl 2-(2-fluorophenyl)cyclohexane-1-carboxylate
CID 82243393
cis-methyl (1S,2R)-2-[2,4-bis(methoxymethoxy)phenyl]cyclopentane-1-carboxylate
CID 58862290
2-(2,3,4-trimethoxyphenyl)cyclohexane-1-carboxamide
CID 56973896
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
methyl 2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 14350171
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxylate
CID 67469261
1-cyclopentylpyrene
CID 101173318
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate
CID 11337531
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate (CID 144531065) is ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate is CC.CC.COC(=O)C1CCCCC1c1ccc2ccc3c(C4CCCCC4C(=O)OC)ccc4ccc1c2c43.
What is the InChIKey of ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate?
The InChIKey is WFXDOKWJCSAWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O4.2C2H6/c1-35-31(33)27-9-5-3-7-21(27)23-15-11-19-14-18-26-24(22-8-4-6-10-28(22)32(34)36-2)16-12-20-13-17-25(23)29(19)30(20)26;2*1-2/h11-18,21-22,27-28H,3-10H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate?
ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate has a molecular weight of 542.76 g/mol, XLogP of 9.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[6-(2-methoxycarbonylcyclohexyl)pyren-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 144531065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).