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

C29H51NO2 — CID 89487346

IUPACpentyl 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)OCCCCC
InChIInChI=1S/C29H51NO2/c1-9-11-12-19-32-29(31)30-27(8)22-28(20-23(3)4)21-26(7)18-14-17-25(6)16-13-15-24(5)10-2/h10,16,18,20,27-28H,9,11-15,17,19,21-22H2,1-8H3,(H,30,31)/b24-10+,25-16+,26-18+
InChIKeyQVGKSKJVRQZMEP-UCADLTMFSA-N
MW445.73 g/mol
LogP9.07
Rot. Bonds16

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

pentyl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate (PubChem CID 89487346) has the molecular formula C29H51NO2 and a molecular weight of 445.73 g/mol. Its IUPAC name is pentyl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate
PubChem CID89487346
Molecular FormulaC29H51NO2
Molecular Weight445.73 g/mol
Exact Mass445.39
IUPAC Namepentyl 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)OCCCCC
InChIInChI=1S/C29H51NO2/c1-9-11-12-19-32-29(31)30-27(8)22-28(20-23(3)4)21-26(7)18-14-17-25(6)16-13-15-24(5)10-2/h10,16,18,20,27-28H,9,11-15,17,19,21-22H2,1-8H3,(H,30,31)/b24-10+,25-16+,26-18+
InChIKeyQVGKSKJVRQZMEP-UCADLTMFSA-N
XLogP9.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 59.07
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 pentyl 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 pentyl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate (CID 89487346) is pentyl 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 pentyl 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 pentyl 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)OCCCCC.
What is the InChIKey of pentyl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate?
The InChIKey is QVGKSKJVRQZMEP-UCADLTMFSA-N. The full InChI is InChI=1S/C29H51NO2/c1-9-11-12-19-32-29(31)30-27(8)22-28(20-23(3)4)21-26(7)18-14-17-25(6)16-13-15-24(5)10-2/h10,16,18,20,27-28H,9,11-15,17,19,21-22H2,1-8H3,(H,30,31)/b24-10+,25-16+,26-18+.
What are the key properties of pentyl N-[(6E,10E,14E)-6,10,14-trimethyl-4-(2-methylprop-1-enyl)hexadeca-6,10,14-trien-2-yl]carbamate?
pentyl 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 445.73 g/mol, XLogP of 9.07, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 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 89487346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).