6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate

C34H64N2O7 — CID 176797629

IUPAC6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate
SMILESCC(C)(C)CCCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCCCCCCOC(=O)OCCCC(C)(C)C)C1
InChIInChI=1S/C34H64N2O7/c1-31(2,3)17-12-15-20-41-29(38)36-27-23-33(7,8)25-34(9,24-27)26-35-28(37)40-19-13-10-11-14-21-42-30(39)43-22-16-18-32(4,5)6/h27H,10-26H2,1-9H3,(H,35,37)(H,36,38)
InChIKeySADFXOMJBLESBU-UHFFFAOYSA-N
MW612.89 g/mol
LogP8.78
Rot. Bonds17

About 6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate

6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate (PubChem CID 176797629) has the molecular formula C34H64N2O7 and a molecular weight of 612.89 g/mol. Its IUPAC name is 6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate.

Molecular Properties

Compound Name6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate
PubChem CID176797629
Molecular FormulaC34H64N2O7
Molecular Weight612.89 g/mol
Exact Mass612.47
IUPAC Name6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate
SMILESCC(C)(C)CCCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCCCCCCOC(=O)OCCCC(C)(C)C)C1
InChIInChI=1S/C34H64N2O7/c1-31(2,3)17-12-15-20-41-29(38)36-27-23-33(7,8)25-34(9,24-27)26-35-28(37)40-19-13-10-11-14-21-42-30(39)43-22-16-18-32(4,5)6/h27H,10-26H2,1-9H3,(H,35,37)(H,36,38)
InChIKeySADFXOMJBLESBU-UHFFFAOYSA-N
XLogP8.78
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate with MolForge

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Related Compounds

2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 156847292
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
2-[[3-[[[6,8-dioxo-13-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]tridecoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065449
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
(2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid
CID 130306288
2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 88898625
2-methoxyethyl N-[[5-(butan-2-yloxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 130346361
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl N-[3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 118911927

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate?
The IUPAC name of 6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate (CID 176797629) is 6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate.
What is the SMILES notation for 6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate?
The canonical SMILES for 6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate is CC(C)(C)CCCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCCCCCCOC(=O)OCCCC(C)(C)C)C1.
What is the InChIKey of 6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate?
The InChIKey is SADFXOMJBLESBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N2O7/c1-31(2,3)17-12-15-20-41-29(38)36-27-23-33(7,8)25-34(9,24-27)26-35-28(37)40-19-13-10-11-14-21-42-30(39)43-22-16-18-32(4,5)6/h27H,10-26H2,1-9H3,(H,35,37)(H,36,38).
What are the key properties of 6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate?
6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate has a molecular weight of 612.89 g/mol, XLogP of 8.78, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate is sourced from PubChem (CID 176797629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).