[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid

C24H46N2O4 — CID 154014296

IUPAC[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
SMILESCCCCCCCCCCCCOC(=O)NCC1(C)CC(NC(=O)O)CC(C)(C)C1
InChIInChI=1S/C24H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-30-22(29)25-19-24(4)17-20(26-21(27)28)16-23(2,3)18-24/h20,26H,5-19H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyFHIQUTDVQPCDPF-UHFFFAOYSA-N
MW426.64 g/mol
LogP6.49
Rot. Bonds14

About [3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid

[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid (PubChem CID 154014296) has the molecular formula C24H46N2O4 and a molecular weight of 426.64 g/mol. Its IUPAC name is [3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
PubChem CID154014296
Molecular FormulaC24H46N2O4
Molecular Weight426.64 g/mol
Exact Mass426.35
IUPAC Name[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
SMILESCCCCCCCCCCCCOC(=O)NCC1(C)CC(NC(=O)O)CC(C)(C)C1
InChIInChI=1S/C24H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-30-22(29)25-19-24(4)17-20(26-21(27)28)16-23(2,3)18-24/h20,26H,5-19H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyFHIQUTDVQPCDPF-UHFFFAOYSA-N
XLogP6.49
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate
CID 118660514
butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 142770238
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081
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
6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate
CID 176797629
1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 102304499
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
dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
CID 102492920
hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
CID 170651561
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963

Frequently Asked Questions

What is the IUPAC name of [3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
The IUPAC name of [3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid (CID 154014296) is [3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid.
What is the SMILES notation for [3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
The canonical SMILES for [3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid is CCCCCCCCCCCCOC(=O)NCC1(C)CC(NC(=O)O)CC(C)(C)C1.
What is the InChIKey of [3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
The InChIKey is FHIQUTDVQPCDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-30-22(29)25-19-24(4)17-20(26-21(27)28)16-23(2,3)18-24/h20,26H,5-19H2,1-4H3,(H,25,29)(H,27,28).
What are the key properties of [3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid?
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid has a molecular weight of 426.64 g/mol, XLogP of 6.49, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid is sourced from PubChem (CID 154014296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).