[(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate

C30H53NO2 — CID 86301551

IUPAC[(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate
SMILESCCCCCCNC(=O)OC(C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H53NO2/c1-8-9-10-11-24-31-30(32)33-29(7)23-15-22-28(6)21-14-20-27(5)19-13-18-26(4)17-12-16-25(2)3/h16,18,20,22,29H,8-15,17,19,21,23-24H2,1-7H3,(H,31,32)/b26-18+,27-20+,28-22+
InChIKeyJCTTXYVZFBYTER-FWTJABPESA-N
MW459.76 g/mol
LogP9.61
Rot. Bonds18

About [(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate

[(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate (PubChem CID 86301551) has the molecular formula C30H53NO2 and a molecular weight of 459.76 g/mol. Its IUPAC name is [(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate.

Molecular Properties

Compound Name[(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate
PubChem CID86301551
Molecular FormulaC30H53NO2
Molecular Weight459.76 g/mol
Exact Mass459.41
IUPAC Name[(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate
SMILESCCCCCCNC(=O)OC(C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H53NO2/c1-8-9-10-11-24-31-30(32)33-29(7)23-15-22-28(6)21-14-20-27(5)19-13-18-26(4)17-12-16-25(2)3/h16,18,20,22,29H,8-15,17,19,21,23-24H2,1-7H3,(H,31,32)/b26-18+,27-20+,28-22+
InChIKeyJCTTXYVZFBYTER-FWTJABPESA-N
XLogP9.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 59.61
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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Frequently Asked Questions

What is the IUPAC name of [(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate?
The IUPAC name of [(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate (CID 86301551) is [(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate.
What is the SMILES notation for [(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate?
The canonical SMILES for [(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate is CCCCCCNC(=O)OC(C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate?
The InChIKey is JCTTXYVZFBYTER-FWTJABPESA-N. The full InChI is InChI=1S/C30H53NO2/c1-8-9-10-11-24-31-30(32)33-29(7)23-15-22-28(6)21-14-20-27(5)19-13-18-26(4)17-12-16-25(2)3/h16,18,20,22,29H,8-15,17,19,21,23-24H2,1-7H3,(H,31,32)/b26-18+,27-20+,28-22+.
What are the key properties of [(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate?
[(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate has a molecular weight of 459.76 g/mol, XLogP of 9.61, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-yl] N-hexylcarbamate is sourced from PubChem (CID 86301551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).