ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol

C32H50O3 — CID 142939494

IUPACethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol
SMILESCC.CC(C)O.CCC1(C)CC(C)(C2=CC=CC(C)(C(=O)C(C)(C)O)C=C2)C2=CC(C)C=CC=C21
InChIInChI=1S/C27H36O2.C3H8O.C2H6/c1-8-25(5)18-27(7,22-17-19(2)11-9-13-21(22)25)20-12-10-15-26(6,16-14-20)23(28)24(3,4)29;1-3(2)4;1-2/h9-17,19,29H,8,18H2,1-7H3;3-4H,1-2H3;1-2H3
InChIKeyRDOQIYZMGDNYLB-UHFFFAOYSA-N
MW482.75 g/mol
LogP7.68
Rot. Bonds4

About ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol

ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol (PubChem CID 142939494) has the molecular formula C32H50O3 and a molecular weight of 482.75 g/mol. Its IUPAC name is ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol.

Molecular Properties

Compound Nameethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol
PubChem CID142939494
Molecular FormulaC32H50O3
Molecular Weight482.75 g/mol
Exact Mass482.38
IUPAC Nameethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol
SMILESCC.CC(C)O.CCC1(C)CC(C)(C2=CC=CC(C)(C(=O)C(C)(C)O)C=C2)C2=CC(C)C=CC=C21
InChIInChI=1S/C27H36O2.C3H8O.C2H6/c1-8-25(5)18-27(7,22-17-19(2)11-9-13-21(22)25)20-12-10-15-26(6,16-14-20)23(28)24(3,4)29;1-3(2)4;1-2/h9-17,19,29H,8,18H2,1-7H3;3-4H,1-2H3;1-2H3
InChIKeyRDOQIYZMGDNYLB-UHFFFAOYSA-N
XLogP7.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol?
The IUPAC name of ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol (CID 142939494) is ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol.
What is the SMILES notation for ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol?
The canonical SMILES for ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol is CC.CC(C)O.CCC1(C)CC(C)(C2=CC=CC(C)(C(=O)C(C)(C)O)C=C2)C2=CC(C)C=CC=C21.
What is the InChIKey of ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol?
The InChIKey is RDOQIYZMGDNYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2.C3H8O.C2H6/c1-8-25(5)18-27(7,22-17-19(2)11-9-13-21(22)25)20-12-10-15-26(6,16-14-20)23(28)24(3,4)29;1-3(2)4;1-2/h9-17,19,29H,8,18H2,1-7H3;3-4H,1-2H3;1-2H3.
What are the key properties of ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol?
ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol has a molecular weight of 482.75 g/mol, XLogP of 7.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(3-ethyl-1,3,7-trimethyl-2,7-dihydroazulen-1-yl)-1-methylcyclohepta-2,4,6-trien-1-yl]-2-hydroxy-2-methylpropan-1-one;propan-2-ol is sourced from PubChem (CID 142939494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).