propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate

C27H47NO2 — CID 89487271

IUPACpropan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate
SMILESC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC(C=C(C)C)CC(C)NC(=O)OC(C)C
InChIInChI=1S/C27H47NO2/c1-10-22(6)13-11-14-23(7)15-12-16-24(8)18-26(17-20(2)3)19-25(9)28-27(29)30-21(4)5/h10,14,16-17,21,25-26H,11-13,15,18-19H2,1-9H3,(H,28,29)/b22-10+,23-14+,24-16+
InChIKeyCLHUHMZKPHBINK-SFKHGMLVSA-N
MW417.68 g/mol
LogP8.29
Rot. Bonds13

About propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate

propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate (PubChem CID 89487271) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate
PubChem CID89487271
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Namepropan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate
SMILESC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC(C=C(C)C)CC(C)NC(=O)OC(C)C
InChIInChI=1S/C27H47NO2/c1-10-22(6)13-11-14-23(7)15-12-16-24(8)18-26(17-20(2)3)19-25(9)28-27(29)30-21(4)5/h10,14,16-17,21,25-26H,11-13,15,18-19H2,1-9H3,(H,28,29)/b22-10+,23-14+,24-16+
InChIKeyCLHUHMZKPHBINK-SFKHGMLVSA-N
XLogP8.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate (CID 89487271) is propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate is C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC(C=C(C)C)CC(C)NC(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate?
The InChIKey is CLHUHMZKPHBINK-SFKHGMLVSA-N. The full InChI is InChI=1S/C27H47NO2/c1-10-22(6)13-11-14-23(7)15-12-16-24(8)18-26(17-20(2)3)19-25(9)28-27(29)30-21(4)5/h10,14,16-17,21,25-26H,11-13,15,18-19H2,1-9H3,(H,28,29)/b22-10+,23-14+,24-16+.
What are the key properties of propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate?
propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate has a molecular weight of 417.68 g/mol, XLogP of 8.29, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate is sourced from PubChem (CID 89487271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).