(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate

C20H35NO3 — CID 3544128

IUPAC(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate
SMILESCCCCC1OCC2(COC(=O)NC(C)C)C(C)C=C(C)C1C2C
InChIInChI=1S/C20H35NO3/c1-7-8-9-17-18-14(4)10-15(5)20(11-23-17,16(18)6)12-24-19(22)21-13(2)3/h10,13,15-18H,7-9,11-12H2,1-6H3,(H,21,22)
InChIKeyCTQMHZOSXPTAQT-UHFFFAOYSA-N
MW337.50 g/mol
LogP4.54
Rot. Bonds6

About (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate

(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate (PubChem CID 3544128) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate
PubChem CID3544128
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate
SMILESCCCCC1OCC2(COC(=O)NC(C)C)C(C)C=C(C)C1C2C
InChIInChI=1S/C20H35NO3/c1-7-8-9-17-18-14(4)10-15(5)20(11-23-17,16(18)6)12-24-19(22)21-13(2)3/h10,13,15-18H,7-9,11-12H2,1-6H3,(H,21,22)
InChIKeyCTQMHZOSXPTAQT-UHFFFAOYSA-N
XLogP4.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate?
The IUPAC name of (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate (CID 3544128) is (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate.
What is the SMILES notation for (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate?
The canonical SMILES for (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate is CCCCC1OCC2(COC(=O)NC(C)C)C(C)C=C(C)C1C2C.
What is the InChIKey of (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate?
The InChIKey is CTQMHZOSXPTAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-7-8-9-17-18-14(4)10-15(5)20(11-23-17,16(18)6)12-24-19(22)21-13(2)3/h10,13,15-18H,7-9,11-12H2,1-6H3,(H,21,22).
What are the key properties of (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate?
(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate has a molecular weight of 337.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 3544128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).