carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate

C20H35NO7 — CID 68567866

IUPACcarbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate
SMILESCCCC(=O)OC(OC(=O)NCC1CCCCC1)C1CCCCC1.O=C(O)O
InChIInChI=1S/C19H33NO4.CH2O3/c1-2-9-17(21)23-18(16-12-7-4-8-13-16)24-19(22)20-14-15-10-5-3-6-11-15;2-1(3)4/h15-16,18H,2-14H2,1H3,(H,20,22);(H2,2,3,4)
InChIKeyXOJMRUCBSPGWBX-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.76
Rot. Bonds7

About carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate

carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate (PubChem CID 68567866) has the molecular formula C20H35NO7 and a molecular weight of 401.50 g/mol. Its IUPAC name is carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate.

Molecular Properties

Compound Namecarbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate
PubChem CID68567866
Molecular FormulaC20H35NO7
Molecular Weight401.50 g/mol
Exact Mass401.24
IUPAC Namecarbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate
SMILESCCCC(=O)OC(OC(=O)NCC1CCCCC1)C1CCCCC1.O=C(O)O
InChIInChI=1S/C19H33NO4.CH2O3/c1-2-9-17(21)23-18(16-12-7-4-8-13-16)24-19(22)20-14-15-10-5-3-6-11-15;2-1(3)4/h15-16,18H,2-14H2,1H3,(H,20,22);(H2,2,3,4)
InChIKeyXOJMRUCBSPGWBX-UHFFFAOYSA-N
XLogP4.76
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexylmethylcarbamoyloxy)propyl butanoate
CID 68569190
[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] 2-methylpropanoate
CID 68568734
sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
CID 66753476
acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate
CID 68798909
3-[cyclohexyl(propoxy)methoxy]-3-oxopropanoic acid
CID 170442783
ethyl N-(cyclohexylmethyl)carbamate;molecular hydrogen
CID 144717784
[1-(cyclohexylmethylcarbamoyloxy)-2-methylpropyl] cyclohexanecarboxylate
CID 68568677
(2S)-3-cyclohexyl-2-(propylamino)propanoic acid
CID 175818712
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
prop-2-enyl N-(cyclohexylmethyl)carbamate
CID 137320456
1-cyclohexylethyl N-nonylcarbamate
CID 123611049
propan-2-yl N-[(3-methylcyclopentyl)methyl]carbamate
CID 107412401

Frequently Asked Questions

What is the IUPAC name of carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate?
The IUPAC name of carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate (CID 68567866) is carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate.
What is the SMILES notation for carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate?
The canonical SMILES for carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate is CCCC(=O)OC(OC(=O)NCC1CCCCC1)C1CCCCC1.O=C(O)O.
What is the InChIKey of carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate?
The InChIKey is XOJMRUCBSPGWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO4.CH2O3/c1-2-9-17(21)23-18(16-12-7-4-8-13-16)24-19(22)20-14-15-10-5-3-6-11-15;2-1(3)4/h15-16,18H,2-14H2,1H3,(H,20,22);(H2,2,3,4).
What are the key properties of carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate?
carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate has a molecular weight of 401.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate is sourced from PubChem (CID 68567866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).