ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one

C31H49NOS — CID 143916623

IUPACethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one
SMILESCC.CCCC(CCC)c1nc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cs1.CCCC=C=O
InChIInChI=1S/C24H35NS.C5H8O.C2H6/c1-7-9-17(10-8-2)22-25-21(16-26-22)18-11-12-19-20(15-18)24(5,6)14-13-23(19,3)4;1-2-3-4-5-6;1-2/h11-12,15-17H,7-10,13-14H2,1-6H3;4H,2-3H2,1H3;1-2H3
InChIKeyGZVXOLWUCQYDLV-UHFFFAOYSA-N
MW483.81 g/mol
LogP10.04
Rot. Bonds8

About ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one

ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one (PubChem CID 143916623) has the molecular formula C31H49NOS and a molecular weight of 483.81 g/mol. Its IUPAC name is ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one.

Molecular Properties

Compound Nameethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one
PubChem CID143916623
Molecular FormulaC31H49NOS
Molecular Weight483.81 g/mol
Exact Mass483.35
IUPAC Nameethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one
SMILESCC.CCCC(CCC)c1nc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cs1.CCCC=C=O
InChIInChI=1S/C24H35NS.C5H8O.C2H6/c1-7-9-17(10-8-2)22-25-21(16-26-22)18-11-12-19-20(15-18)24(5,6)14-13-23(19,3)4;1-2-3-4-5-6;1-2/h11-12,15-17H,7-10,13-14H2,1-6H3;4H,2-3H2,1H3;1-2H3
InChIKeyGZVXOLWUCQYDLV-UHFFFAOYSA-N
XLogP10.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.81
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one?
The IUPAC name of ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one (CID 143916623) is ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one.
What is the SMILES notation for ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one?
The canonical SMILES for ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one is CC.CCCC(CCC)c1nc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cs1.CCCC=C=O.
What is the InChIKey of ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one?
The InChIKey is GZVXOLWUCQYDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NS.C5H8O.C2H6/c1-7-9-17(10-8-2)22-25-21(16-26-22)18-11-12-19-20(15-18)24(5,6)14-13-23(19,3)4;1-2-3-4-5-6;1-2/h11-12,15-17H,7-10,13-14H2,1-6H3;4H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one?
ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one has a molecular weight of 483.81 g/mol, XLogP of 10.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-heptan-4-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole;pent-1-en-1-one is sourced from PubChem (CID 143916623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).