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

C41H75NO3 — CID 58846406

IUPAC(E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide
SMILESC/C(=C\C(C)(C)C(C)C(CC(C)C)NC(=O)/C=C/C(C)(C)C(=O)C(C)C(C)C(C)C)C(C)C(C)CCC(C)C(C)C(=O)C(C)C
InChIInChI=1S/C41H75NO3/c1-25(2)23-36(42-37(43)21-22-40(15,16)39(45)34(13)31(10)26(3)4)35(14)41(17,18)24-30(9)32(11)28(7)19-20-29(8)33(12)38(44)27(5)6/h21-22,24-29,31-36H,19-20,23H2,1-18H3,(H,42,43)/b22-21+,30-24+
InChIKeyHCMMALGCCCQRQF-PYIQNQAJSA-N
MW630.06 g/mol
LogP10.76
Rot. Bonds20

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

(E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide (PubChem CID 58846406) has the molecular formula C41H75NO3 and a molecular weight of 630.06 g/mol. Its IUPAC name is (E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide
PubChem CID58846406
Molecular FormulaC41H75NO3
Molecular Weight630.06 g/mol
Exact Mass629.57
IUPAC Name(E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide
SMILESC/C(=C\C(C)(C)C(C)C(CC(C)C)NC(=O)/C=C/C(C)(C)C(=O)C(C)C(C)C(C)C)C(C)C(C)CCC(C)C(C)C(=O)C(C)C
InChIInChI=1S/C41H75NO3/c1-25(2)23-36(42-37(43)21-22-40(15,16)39(45)34(13)31(10)26(3)4)35(14)41(17,18)24-30(9)32(11)28(7)19-20-29(8)33(12)38(44)27(5)6/h21-22,24-29,31-36H,19-20,23H2,1-18H3,(H,42,43)/b22-21+,30-24+
InChIKeyHCMMALGCCCQRQF-PYIQNQAJSA-N
XLogP10.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.06
LogP ≤ 510.76
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide?
The IUPAC name of (E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide (CID 58846406) is (E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide.
What is the SMILES notation for (E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide?
The canonical SMILES for (E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide is C/C(=C\C(C)(C)C(C)C(CC(C)C)NC(=O)/C=C/C(C)(C)C(=O)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)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide?
The InChIKey is HCMMALGCCCQRQF-PYIQNQAJSA-N. The full InChI is InChI=1S/C41H75NO3/c1-25(2)23-36(42-37(43)21-22-40(15,16)39(45)34(13)31(10)26(3)4)35(14)41(17,18)24-30(9)32(11)28(7)19-20-29(8)33(12)38(44)27(5)6/h21-22,24-29,31-36H,19-20,23H2,1-18H3,(H,42,43)/b22-21+,30-24+.
What are the key properties of (E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide?
(E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide has a molecular weight of 630.06 g/mol, XLogP of 10.76, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide is sourced from PubChem (CID 58846406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).