8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate

C18H27NO5 — CID 54274449

IUPAC8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate
SMILESCNC(=O)OCCCCCCCCOCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H27NO5/c1-19-18(20)22-11-7-5-3-2-4-6-10-21-13-15-8-9-16-17(12-15)24-14-23-16/h8-9,12H,2-7,10-11,13-14H2,1H3,(H,19,20)
InChIKeyRMKRSQBDYVGONH-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.63
Rot. Bonds11

About 8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate

8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate (PubChem CID 54274449) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate
PubChem CID54274449
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate
SMILESCNC(=O)OCCCCCCCCOCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H27NO5/c1-19-18(20)22-11-7-5-3-2-4-6-10-21-13-15-8-9-16-17(12-15)24-14-23-16/h8-9,12H,2-7,10-11,13-14H2,1H3,(H,19,20)
InChIKeyRMKRSQBDYVGONH-UHFFFAOYSA-N
XLogP3.63
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 5794
CID 5794
CID 2566
CID 2566
CID 9473
CID 9473
CID 21350
CID 21350
CID 95136
CID 95136
CID 15279
CID 15279
CID 36868
CID 36868
CID 27008
CID 27008
CID 20911
CID 20911
CID 20922
CID 20922
CID 31517
CID 31517
CID 55518
CID 55518

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate (CID 54274449) is 8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate is CNC(=O)OCCCCCCCCOCc1ccc2c(c1)OCO2.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate?
The InChIKey is RMKRSQBDYVGONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-19-18(20)22-11-7-5-3-2-4-6-10-21-13-15-8-9-16-17(12-15)24-14-23-16/h8-9,12H,2-7,10-11,13-14H2,1H3,(H,19,20).
What are the key properties of 8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate?
8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate has a molecular weight of 337.42 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-ylmethoxy)octyl N-methylcarbamate is sourced from PubChem (CID 54274449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).