(4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one

C40H50O3 — CID 23428237

IUPAC(4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)/C1=C/C(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,37-25+/t34-/m1/s1
InChIKeyVLTTXUMXZICUTM-ZLWQBILCSA-N
MW578.84 g/mol
LogP9.38
Rot. Bonds8

About (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one

(4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 23428237) has the molecular formula C40H50O3 and a molecular weight of 578.84 g/mol. Its IUPAC name is (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID23428237
Molecular FormulaC40H50O3
Molecular Weight578.84 g/mol
Exact Mass578.38
IUPAC Name(4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)/C1=C/C(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,37-25+/t34-/m1/s1
InChIKeyVLTTXUMXZICUTM-ZLWQBILCSA-N
XLogP9.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one (CID 23428237) is (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)/C1=C/C(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is VLTTXUMXZICUTM-ZLWQBILCSA-N. The full InChI is InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,37-25+/t34-/m1/s1.
What are the key properties of (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
(4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 578.84 g/mol, XLogP of 9.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 23428237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).