(E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide

C42H77NO3 — CID 58760792

IUPAC(E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide
SMILESC/C(=C\C(C)C(C)C(NC(=O)/C=C/C(C)(C)C(=O)C(C)C(C)C(C)(C)C)C(C)C(C)C)C(C)C(C)CCC(C)C(C)C(=O)C(C)C
InChIInChI=1S/C42H77NO3/c1-25(2)31(9)38(43-37(44)22-23-42(18,19)40(46)35(13)36(14)41(15,16)17)33(11)30(8)24-29(7)32(10)27(5)20-21-28(6)34(12)39(45)26(3)4/h22-28,30-36,38H,20-21H2,1-19H3,(H,43,44)/b23-22+,29-24+
InChIKeySXUQFXDGPZRNTE-OIFMWSATSA-N
MW644.08 g/mol
LogP11.00
Rot. Bonds19

About (E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide

(E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide (PubChem CID 58760792) has the molecular formula C42H77NO3 and a molecular weight of 644.08 g/mol. Its IUPAC name is (E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide
PubChem CID58760792
Molecular FormulaC42H77NO3
Molecular Weight644.08 g/mol
Exact Mass643.59
IUPAC Name(E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide
SMILESC/C(=C\C(C)C(C)C(NC(=O)/C=C/C(C)(C)C(=O)C(C)C(C)C(C)(C)C)C(C)C(C)C)C(C)C(C)CCC(C)C(C)C(=O)C(C)C
InChIInChI=1S/C42H77NO3/c1-25(2)31(9)38(43-37(44)22-23-42(18,19)40(46)35(13)36(14)41(15,16)17)33(11)30(8)24-29(7)32(10)27(5)20-21-28(6)34(12)39(45)26(3)4/h22-28,30-36,38H,20-21H2,1-19H3,(H,43,44)/b23-22+,29-24+
InChIKeySXUQFXDGPZRNTE-OIFMWSATSA-N
XLogP11.00
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.08
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide?
The IUPAC name of (E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide (CID 58760792) is (E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide.
What is the SMILES notation for (E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide?
The canonical SMILES for (E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide is C/C(=C\C(C)C(C)C(NC(=O)/C=C/C(C)(C)C(=O)C(C)C(C)C(C)(C)C)C(C)C(C)C)C(C)C(C)CCC(C)C(C)C(=O)C(C)C.
What is the InChIKey of (E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide?
The InChIKey is SXUQFXDGPZRNTE-OIFMWSATSA-N. The full InChI is InChI=1S/C42H77NO3/c1-25(2)31(9)38(43-37(44)22-23-42(18,19)40(46)35(13)36(14)41(15,16)17)33(11)30(8)24-29(7)32(10)27(5)20-21-28(6)34(12)39(45)26(3)4/h22-28,30-36,38H,20-21H2,1-19H3,(H,43,44)/b23-22+,29-24+.
What are the key properties of (E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide?
(E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide has a molecular weight of 644.08 g/mol, XLogP of 11.00, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide is sourced from PubChem (CID 58760792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).