(3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate

C16H29NO3 — CID 58895290

IUPAC(3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate
SMILESCC/C=C\CC/C=C/CNC(=O)OCCC(C)(C)OC
InChIInChI=1S/C16H29NO3/c1-5-6-7-8-9-10-11-13-17-15(18)20-14-12-16(2,3)19-4/h6-7,10-11H,5,8-9,12-14H2,1-4H3,(H,17,18)/b7-6-,11-10+
InChIKeyXPAYQPZOCCJCSP-JFEAUALZSA-N
MW283.41 g/mol
LogP3.83
Rot. Bonds10

About (3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate

(3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate (PubChem CID 58895290) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate
PubChem CID58895290
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate
SMILESCC/C=C\CC/C=C/CNC(=O)OCCC(C)(C)OC
InChIInChI=1S/C16H29NO3/c1-5-6-7-8-9-10-11-13-17-15(18)20-14-12-16(2,3)19-4/h6-7,10-11H,5,8-9,12-14H2,1-4H3,(H,17,18)/b7-6-,11-10+
InChIKeyXPAYQPZOCCJCSP-JFEAUALZSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-fluoroethyl N-[(2E,6Z)-nona-2,6-dienyl]carbamate
CID 58895238
N-nona-2,6-dienylacetamide
CID 73018180
(3-methoxy-3-methylbutoxy)carbonyl (3-methoxy-3-methylbutyl) carbonate
CID 140987016
butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 154942520
tert-butyl N-[(Z)-5-aminopent-2-enyl]carbamate
CID 140618813
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
ethane;[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-methylcarbamate
CID 143339482
(3-methoxy-3-methylbutyl) N-[4-(aminomethyl)phenyl]carbamate
CID 106666335
methyl 4-[[(2E,6Z)-nona-2,6-dienyl]carbamoyloxy]benzoate
CID 58895309
acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695
ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 143719644
(3-methoxy-3-methylbutyl) but-2-enoate
CID 161484062

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate?
The IUPAC name of (3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate (CID 58895290) is (3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate?
The canonical SMILES for (3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate is CC/C=C\CC/C=C/CNC(=O)OCCC(C)(C)OC.
What is the InChIKey of (3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate?
The InChIKey is XPAYQPZOCCJCSP-JFEAUALZSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-6-7-8-9-10-11-13-17-15(18)20-14-12-16(2,3)19-4/h6-7,10-11H,5,8-9,12-14H2,1-4H3,(H,17,18)/b7-6-,11-10+.
What are the key properties of (3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate?
(3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate has a molecular weight of 283.41 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate is sourced from PubChem (CID 58895290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).