2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene

C13H22 — CID 145230170

IUPAC2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene
SMILESCCC(CC1=CCCC=C1)C(C)C
InChIInChI=1S/C13H22/c1-4-13(11(2)3)10-12-8-6-5-7-9-12/h6,8-9,11,13H,4-5,7,10H2,1-3H3
InChIKeyBIXIAJVNKXCFPO-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.34
Rot. Bonds4

About 2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene

2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene (PubChem CID 145230170) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene
PubChem CID145230170
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene
SMILESCCC(CC1=CCCC=C1)C(C)C
InChIInChI=1S/C13H22/c1-4-13(11(2)3)10-12-8-6-5-7-9-12/h6,8-9,11,13H,4-5,7,10H2,1-3H3
InChIKeyBIXIAJVNKXCFPO-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
CID 144910636
3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
CID 178167947
3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane
CID 178167995
3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine
CID 143394199
N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane
CID 144703762
2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol
CID 144958842
CID 145359118
CID 145359118
4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine
CID 143109891
2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide
CID 155283352
1-tert-butyl-4-(1-cyclohexa-1,5-dien-1-yl-2,3-dimethylpentan-2-yl)benzene
CID 123497944
ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 177240171
2-(3-methylbutan-2-yl)cyclohexa-1,3-diene
CID 143730073

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene (CID 145230170) is 2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene is CCC(CC1=CCCC=C1)C(C)C.
What is the InChIKey of 2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene?
The InChIKey is BIXIAJVNKXCFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-4-13(11(2)3)10-12-8-6-5-7-9-12/h6,8-9,11,13H,4-5,7,10H2,1-3H3.
What are the key properties of 2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene?
2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene has a molecular weight of 178.32 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene is sourced from PubChem (CID 145230170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).