dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C36H70N2O4 — CID 88686919

IUPACdodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCCCCCCCCCOC(=O)NC1CC(C)(C)CC(C)(C(NC=O)OCCCCCCCCCCCC)C1
InChIInChI=1S/C36H70N2O4/c1-6-8-10-12-14-16-18-20-22-24-26-41-33(37-31-39)36(5)29-32(28-35(3,4)30-36)38-34(40)42-27-25-23-21-19-17-15-13-11-9-7-2/h31-33H,6-30H2,1-5H3,(H,37,39)(H,38,40)
InChIKeyXIOGAHULLNOHGN-UHFFFAOYSA-N
MW594.97 g/mol
LogP10.23
Rot. Bonds27

About dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate

dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 88686919) has the molecular formula C36H70N2O4 and a molecular weight of 594.97 g/mol. Its IUPAC name is dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Namedodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID88686919
Molecular FormulaC36H70N2O4
Molecular Weight594.97 g/mol
Exact Mass594.53
IUPAC Namedodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCCCCCCCCCOC(=O)NC1CC(C)(C)CC(C)(C(NC=O)OCCCCCCCCCCCC)C1
InChIInChI=1S/C36H70N2O4/c1-6-8-10-12-14-16-18-20-22-24-26-41-33(37-31-39)36(5)29-32(28-35(3,4)30-36)38-34(40)42-27-25-23-21-19-17-15-13-11-9-7-2/h31-33H,6-30H2,1-5H3,(H,37,39)(H,38,40)
InChIKeyXIOGAHULLNOHGN-UHFFFAOYSA-N
XLogP10.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 88612643
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
O-nonyl 2-amino-2-[1,3,3-trimethyl-5-(nonylsulfanylcarbonylamino)cyclohexyl]ethanethioate
CID 118660530
O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate
CID 118660533
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081
[2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 171462880
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
2-amino-N-(3,3,5,5-tetramethylcyclohexyl)hexanamide
CID 112639940
(2S)-2-amino-N-(3,3,5,5-tetramethylcyclohexyl)hexanamide
CID 103951340
hexyl N-formylcarbamate
CID 175274354

Frequently Asked Questions

What is the IUPAC name of dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 88686919) is dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCCCCCCCCCOC(=O)NC1CC(C)(C)CC(C)(C(NC=O)OCCCCCCCCCCCC)C1.
What is the InChIKey of dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is XIOGAHULLNOHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2O4/c1-6-8-10-12-14-16-18-20-22-24-26-41-33(37-31-39)36(5)29-32(28-35(3,4)30-36)38-34(40)42-27-25-23-21-19-17-15-13-11-9-7-2/h31-33H,6-30H2,1-5H3,(H,37,39)(H,38,40).
What are the key properties of dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 594.97 g/mol, XLogP of 10.23, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 88686919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).