5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene

C13H22 — CID 157406812

IUPAC5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(C(C)C(C)(C)C)C=C1
InChIInChI=1S/C13H22/c1-10-6-8-12(9-7-10)11(2)13(3,4)5/h6-8,11-12H,9H2,1-5H3
InChIKeyBNUUKGZMAYCQHR-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.19
Rot. Bonds1

About 5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene

5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene (PubChem CID 157406812) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene
PubChem CID157406812
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(C(C)C(C)(C)C)C=C1
InChIInChI=1S/C13H22/c1-10-6-8-12(9-7-10)11(2)13(3,4)5/h6-8,11-12H,9H2,1-5H3
InChIKeyBNUUKGZMAYCQHR-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-propan-2-yl-2-(trideuteriomethyl)cyclohexa-1,3-diene
CID 169445508
[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate
CID 56600227
1-methyl-4-[3-(4-methylcyclohexa-2,4-dien-1-yl)butyl]benzene
CID 123827724
2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene
CID 123785324
(2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid
CID 71199450
5-iodo-2-methylcyclohexa-1,3-diene
CID 70252237
N,N,4-trimethylcyclohexa-2,4-dien-1-amine
CID 89017646
2,4-dimethyl-4-(4-methylcyclohexa-2,4-dien-1-yl)pentan-2-amine
CID 70331289
2-methyl-5-[2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]propan-2-yl]cyclohexa-1,3-diene
CID 163777121
4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 18387156
(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene
CID 89420040
5-butyl-2-methylcyclohexa-1,3-diene
CID 12596747

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene (CID 157406812) is 5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene is CC1=CCC(C(C)C(C)(C)C)C=C1.
What is the InChIKey of 5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene?
The InChIKey is BNUUKGZMAYCQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-10-6-8-12(9-7-10)11(2)13(3,4)5/h6-8,11-12H,9H2,1-5H3.
What are the key properties of 5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene?
5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene has a molecular weight of 178.32 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 157406812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).