(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

C33H44O2 — CID 131752077

IUPAC(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-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)CC(O)CC1(C)C
InChIInChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11-,16-12+,21-19-,22-20+,25-13+,26-14-,27-17+,28-18-
InChIKeyJNRFHJQRIUJTNO-DBTGPYIJSA-N
MW472.71 g/mol
LogP8.64
Rot. Bonds10

About (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one (PubChem CID 131752077) has the molecular formula C33H44O2 and a molecular weight of 472.71 g/mol. Its IUPAC name is (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one.

Molecular Properties

Compound Name(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
PubChem CID131752077
Molecular FormulaC33H44O2
Molecular Weight472.71 g/mol
Exact Mass472.33
IUPAC Name(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-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)CC(O)CC1(C)C
InChIInChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11-,16-12+,21-19-,22-20+,25-13+,26-14-,27-17+,28-18-
InChIKeyJNRFHJQRIUJTNO-DBTGPYIJSA-N
XLogP8.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-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 (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one?
The IUPAC name of (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one (CID 131752077) is (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one.
What is the SMILES notation for (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one?
The canonical SMILES for (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-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)CC(O)CC1(C)C.
What is the InChIKey of (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one?
The InChIKey is JNRFHJQRIUJTNO-DBTGPYIJSA-N. The full InChI is InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11-,16-12+,21-19-,22-20+,25-13+,26-14-,27-17+,28-18-.
What are the key properties of (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one?
(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one has a molecular weight of 472.71 g/mol, XLogP of 8.64, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one is sourced from PubChem (CID 131752077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).