1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene

C18H32 — CID 123780378

IUPAC1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene
SMILESCCC(C)(C)CC(C1=CC=C(C)CC1)C(C)(C)C
InChIInChI=1S/C18H32/c1-8-18(6,7)13-16(17(3,4)5)15-11-9-14(2)10-12-15/h9,11,16H,8,10,12-13H2,1-7H3
InChIKeyMYTVXQLSHYMRLM-UHFFFAOYSA-N
MW248.45 g/mol
LogP6.14
Rot. Bonds4

About 1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene

1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene (PubChem CID 123780378) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene
PubChem CID123780378
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene
SMILESCCC(C)(C)CC(C1=CC=C(C)CC1)C(C)(C)C
InChIInChI=1S/C18H32/c1-8-18(6,7)13-16(17(3,4)5)15-11-9-14(2)10-12-15/h9,11,16H,8,10,12-13H2,1-7H3
InChIKeyMYTVXQLSHYMRLM-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene (CID 123780378) is 1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene is CCC(C)(C)CC(C1=CC=C(C)CC1)C(C)(C)C.
What is the InChIKey of 1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene?
The InChIKey is MYTVXQLSHYMRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-8-18(6,7)13-16(17(3,4)5)15-11-9-14(2)10-12-15/h9,11,16H,8,10,12-13H2,1-7H3.
What are the key properties of 1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene?
1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene has a molecular weight of 248.45 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123780378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).