1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate

C30H57NO6 — CID 22837679

IUPAC1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
SMILESCCCCCCCCCCCCN(C(=O)OC(C)C1CCC(C(C)(C)C)CC1)C1OC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H57NO6/c1-6-7-8-9-10-11-12-13-14-15-20-31(28-27(34)26(33)25(32)21-36-28)29(35)37-22(2)23-16-18-24(19-17-23)30(3,4)5/h22-28,32-34H,6-21H2,1-5H3/t22?,23?,24?,25-,26-,27-,28?/m1/s1
InChIKeyNKQGNRQEPRZLKS-INXIFDAHSA-N
MW527.79 g/mol
LogP6.03
Rot. Bonds14

About 1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate

1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate (PubChem CID 22837679) has the molecular formula C30H57NO6 and a molecular weight of 527.79 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
PubChem CID22837679
Molecular FormulaC30H57NO6
Molecular Weight527.79 g/mol
Exact Mass527.42
IUPAC Name1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
SMILESCCCCCCCCCCCCN(C(=O)OC(C)C1CCC(C(C)(C)C)CC1)C1OC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H57NO6/c1-6-7-8-9-10-11-12-13-14-15-20-31(28-27(34)26(33)25(32)21-36-28)29(35)37-22(2)23-16-18-24(19-17-23)30(3,4)5/h22-28,32-34H,6-21H2,1-5H3/t22?,23?,24?,25-,26-,27-,28?/m1/s1
InChIKeyNKQGNRQEPRZLKS-INXIFDAHSA-N
XLogP6.03
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate with MolForge

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Related Compounds

ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
CID 22837681
N-octadecyl-N-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
CID 168950849
N-decyl-N-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
CID 168950838
N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide
CID 100968042
1-(4-tert-butylcyclohexyl)heptan-1-ol
CID 65400919
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexacosanoate
CID 91258626
4-tert-butyl-2-[pentyl(propan-2-yl)amino]cyclohexan-1-ol
CID 63472296
tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate
CID 142219387
N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide
CID 177089602
1-(4-tert-butylcyclohexyl)hexan-1-one
CID 65402508
bis[1-(4-butylcyclohexyl)ethyl] carbonate
CID 141418629
3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea
CID 54455417

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate?
The IUPAC name of 1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate (CID 22837679) is 1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate is CCCCCCCCCCCCN(C(=O)OC(C)C1CCC(C(C)(C)C)CC1)C1OC[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate?
The InChIKey is NKQGNRQEPRZLKS-INXIFDAHSA-N. The full InChI is InChI=1S/C30H57NO6/c1-6-7-8-9-10-11-12-13-14-15-20-31(28-27(34)26(33)25(32)21-36-28)29(35)37-22(2)23-16-18-24(19-17-23)30(3,4)5/h22-28,32-34H,6-21H2,1-5H3/t22?,23?,24?,25-,26-,27-,28?/m1/s1.
What are the key properties of 1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate?
1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate has a molecular weight of 527.79 g/mol, XLogP of 6.03, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate is sourced from PubChem (CID 22837679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).