dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione

C29H35NO4 — CID 175088905

IUPACdicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione
SMILESCCc1cccc2c1C(=O)c1ccccc1C2=O.O=C(O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H12O2.C13H23NO2/c1-2-10-6-5-9-13-14(10)16(18)12-8-4-3-7-11(12)15(13)17;15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-9H,2H2,1H3;11-12H,1-10H2,(H,15,16)
InChIKeyTUKVMSBZXDXNJA-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.66
Rot. Bonds3

About dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione

dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione (PubChem CID 175088905) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione.

Molecular Properties

Compound Namedicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione
PubChem CID175088905
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Namedicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione
SMILESCCc1cccc2c1C(=O)c1ccccc1C2=O.O=C(O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H12O2.C13H23NO2/c1-2-10-6-5-9-13-14(10)16(18)12-8-4-3-7-11(12)15(13)17;15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-9H,2H2,1H3;11-12H,1-10H2,(H,15,16)
InChIKeyTUKVMSBZXDXNJA-UHFFFAOYSA-N
XLogP6.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione?
The IUPAC name of dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione (CID 175088905) is dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione.
What is the SMILES notation for dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione?
The canonical SMILES for dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione is CCc1cccc2c1C(=O)c1ccccc1C2=O.O=C(O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione?
The InChIKey is TUKVMSBZXDXNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2.C13H23NO2/c1-2-10-6-5-9-13-14(10)16(18)12-8-4-3-7-11(12)15(13)17;15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h3-9H,2H2,1H3;11-12H,1-10H2,(H,15,16).
What are the key properties of dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione?
dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione has a molecular weight of 461.60 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylcarbamic acid;1-ethylanthracene-9,10-dione is sourced from PubChem (CID 175088905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).