[(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate

C26H47NO2 — CID 172528266

IUPAC[(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate
SMILESCC(C)CCCCCCNC(=O)OCC1[C@H]2CC/C(C(C)C)=C(/C(C)C)CC[C@@H]12
InChIInChI=1S/C26H47NO2/c1-18(2)11-9-7-8-10-16-27-26(28)29-17-25-23-14-12-21(19(3)4)22(20(5)6)13-15-24(23)25/h18-20,23-25H,7-17H2,1-6H3,(H,27,28)/b22-21-/t23-,24+,25?
InChIKeyKVZGSBSXKKHGRU-PZOMBYPESA-N
MW405.67 g/mol
LogP7.36
Rot. Bonds11

About [(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate

[(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate (PubChem CID 172528266) has the molecular formula C26H47NO2 and a molecular weight of 405.67 g/mol. Its IUPAC name is [(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate.

Molecular Properties

Compound Name[(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate
PubChem CID172528266
Molecular FormulaC26H47NO2
Molecular Weight405.67 g/mol
Exact Mass405.36
IUPAC Name[(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate
SMILESCC(C)CCCCCCNC(=O)OCC1[C@H]2CC/C(C(C)C)=C(/C(C)C)CC[C@@H]12
InChIInChI=1S/C26H47NO2/c1-18(2)11-9-7-8-10-16-27-26(28)29-17-25-23-14-12-21(19(3)4)22(20(5)6)13-15-24(23)25/h18-20,23-25H,7-17H2,1-6H3,(H,27,28)/b22-21-/t23-,24+,25?
InChIKeyKVZGSBSXKKHGRU-PZOMBYPESA-N
XLogP7.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
2-hydroxyethyl N-(5-methylhexyl)carbamate
CID 115327389
benzyl N-(6-methylheptyl)carbamate
CID 59918495
cyclobutyl N-(4-methylpentyl)carbamate
CID 164797189
2-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295
[(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate
CID 166663728
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078
2-(2,5-dioxopyrrolidin-1-yl)-8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid
CID 174986792
cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate
CID 146644733
4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid
CID 107817708
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
CID 168801078
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781

Frequently Asked Questions

What is the IUPAC name of [(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate?
The IUPAC name of [(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate (CID 172528266) is [(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate.
What is the SMILES notation for [(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate?
The canonical SMILES for [(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate is CC(C)CCCCCCNC(=O)OCC1[C@H]2CC/C(C(C)C)=C(/C(C)C)CC[C@@H]12.
What is the InChIKey of [(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate?
The InChIKey is KVZGSBSXKKHGRU-PZOMBYPESA-N. The full InChI is InChI=1S/C26H47NO2/c1-18(2)11-9-7-8-10-16-27-26(28)29-17-25-23-14-12-21(19(3)4)22(20(5)6)13-15-24(23)25/h18-20,23-25H,7-17H2,1-6H3,(H,27,28)/b22-21-/t23-,24+,25?.
What are the key properties of [(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate?
[(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate has a molecular weight of 405.67 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4Z,8S)-4,5-di(propan-2-yl)-9-bicyclo[6.1.0]non-4-enyl]methyl N-(7-methyloctyl)carbamate is sourced from PubChem (CID 172528266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).