4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate

C17H27NO6 — CID 167312524

IUPAC4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCC(OC(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C17H27NO6/c1-12(2)14(11-23-16(20)10-9-15(19)22-3)24-17(21)18-13-7-5-4-6-8-13/h9-10,12-14H,4-8,11H2,1-3H3,(H,18,21)
InChIKeyFSFBAZLNPQLNBK-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.34
Rot. Bonds7

About 4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate

4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate (PubChem CID 167312524) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate
PubChem CID167312524
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCC(OC(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C17H27NO6/c1-12(2)14(11-23-16(20)10-9-15(19)22-3)24-17(21)18-13-7-5-4-6-8-13/h9-10,12-14H,4-8,11H2,1-3H3,(H,18,21)
InChIKeyFSFBAZLNPQLNBK-UHFFFAOYSA-N
XLogP2.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-cyclooctylcarbamate
CID 116653938
1-bromopropan-2-yl N-cyclohexylcarbamate
CID 103970804
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CID 122436314
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] N-cyclohexylcarbamate
CID 89476445
methyl N-cyclohexadecylcarbamate
CID 131977131
methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate
CID 54716129
3-methylbutyl N-cyclohexylcarbamate
CID 86243713
2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate
CID 141404608
2-amino-N-cyclooctyl-3-methoxypropanamide
CID 81082114
prop-2-enyl N-cyclohexylcarbamate
CID 11126927
propan-2-ylcarbamoyl N-cyclohexylcarbamate
CID 154236264
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate
CID 11488665

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate (CID 167312524) is 4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCC(OC(=O)NC1CCCCC1)C(C)C.
What is the InChIKey of 4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate?
The InChIKey is FSFBAZLNPQLNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO6/c1-12(2)14(11-23-16(20)10-9-15(19)22-3)24-17(21)18-13-7-5-4-6-8-13/h9-10,12-14H,4-8,11H2,1-3H3,(H,18,21).
What are the key properties of 4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate?
4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate has a molecular weight of 341.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 167312524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).