(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one

C23H38O — CID 91659268

IUPAC(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
SMILESCC(=O)CC/C=C(/C)CCC1C(C)=CCC2C(C)(C)CCCC12C
InChIInChI=1S/C23H38O/c1-17(9-7-10-19(3)24)11-13-20-18(2)12-14-21-22(4,5)15-8-16-23(20,21)6/h9,12,20-21H,7-8,10-11,13-16H2,1-6H3/b17-9-
InChIKeyOMUMQXPIWUEEEG-MFOYZWKCSA-N
MW330.56 g/mol
LogP6.88
Rot. Bonds6

About (Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one

(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one (PubChem CID 91659268) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is (Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one.

Molecular Properties

Compound Name(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
PubChem CID91659268
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
SMILESCC(=O)CC/C=C(/C)CCC1C(C)=CCC2C(C)(C)CCCC12C
InChIInChI=1S/C23H38O/c1-17(9-7-10-19(3)24)11-13-20-18(2)12-14-21-22(4,5)15-8-16-23(20,21)6/h9,12,20-21H,7-8,10-11,13-16H2,1-6H3/b17-9-
InChIKeyOMUMQXPIWUEEEG-MFOYZWKCSA-N
XLogP6.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one?
The IUPAC name of (Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one (CID 91659268) is (Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one.
What is the SMILES notation for (Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one?
The canonical SMILES for (Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one is CC(=O)CC/C=C(/C)CCC1C(C)=CCC2C(C)(C)CCCC12C.
What is the InChIKey of (Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one?
The InChIKey is OMUMQXPIWUEEEG-MFOYZWKCSA-N. The full InChI is InChI=1S/C23H38O/c1-17(9-7-10-19(3)24)11-13-20-18(2)12-14-21-22(4,5)15-8-16-23(20,21)6/h9,12,20-21H,7-8,10-11,13-16H2,1-6H3/b17-9-.
What are the key properties of (Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one?
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one has a molecular weight of 330.56 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one is sourced from PubChem (CID 91659268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).