(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

C33H44O — CID 6436724

IUPAC(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
SMILESCC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19+
InChIKeyPRDJTOVRIHGKNU-ZWERVMMHSA-N
MW456.71 g/mol
LogP9.67
Rot. Bonds10

About (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one (PubChem CID 6436724) has the molecular formula C33H44O and a molecular weight of 456.71 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
PubChem CID6436724
Molecular FormulaC33H44O
Molecular Weight456.71 g/mol
Exact Mass456.34
IUPAC Name(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
SMILESCC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19+
InChIKeyPRDJTOVRIHGKNU-ZWERVMMHSA-N
XLogP9.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one?
The IUPAC name of (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one (CID 6436724) is (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one.
What is the SMILES notation for (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one?
The canonical SMILES for (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one is CC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one?
The InChIKey is PRDJTOVRIHGKNU-ZWERVMMHSA-N. The full InChI is InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19+.
What are the key properties of (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one?
(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one has a molecular weight of 456.71 g/mol, XLogP of 9.67, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one is sourced from PubChem (CID 6436724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).