5-(3-methylhexan-2-yl)cyclohexa-1,3-diene

C13H22 — CID 91301373

IUPAC5-(3-methylhexan-2-yl)cyclohexa-1,3-diene
SMILESCCCC(C)C(C)C1C=CC=CC1
InChIInChI=1S/C13H22/c1-4-8-11(2)12(3)13-9-6-5-7-10-13/h5-7,9,11-13H,4,8,10H2,1-3H3
InChIKeyHQULNTQAVOXUJA-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.19
Rot. Bonds4

About 5-(3-methylhexan-2-yl)cyclohexa-1,3-diene

5-(3-methylhexan-2-yl)cyclohexa-1,3-diene (PubChem CID 91301373) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 5-(3-methylhexan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(3-methylhexan-2-yl)cyclohexa-1,3-diene
PubChem CID91301373
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name5-(3-methylhexan-2-yl)cyclohexa-1,3-diene
SMILESCCCC(C)C(C)C1C=CC=CC1
InChIInChI=1S/C13H22/c1-4-8-11(2)12(3)13-9-6-5-7-10-13/h5-7,9,11-13H,4,8,10H2,1-3H3
InChIKeyHQULNTQAVOXUJA-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(5R)-5-propan-2-ylcyclohexa-1,3-diene
CID 134896176
(1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol
CID 11446645
methane;5-pent-3-en-2-ylcyclohexa-1,3-diene;propane
CID 144517685
hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene
CID 142978551
5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene
CID 143361604
(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one
CID 143361819
5-(3-methylheptyl)cyclohexa-1,3-diene
CID 23281661
(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol
CID 89001496
[(2R)-3-methylhexan-2-yl]cyclopentane
CID 163746154
5-propylcyclohexa-1,3-diene
CID 13212987
5-(1-ethenoxypropan-2-yl)cyclohexa-1,3-diene
CID 163916851
3-(cyclohexa-2,4-dien-1-ylmethyl)-2,4-dimethylpentan-3-ol
CID 102386981

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylhexan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 5-(3-methylhexan-2-yl)cyclohexa-1,3-diene (CID 91301373) is 5-(3-methylhexan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(3-methylhexan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(3-methylhexan-2-yl)cyclohexa-1,3-diene is CCCC(C)C(C)C1C=CC=CC1.
What is the InChIKey of 5-(3-methylhexan-2-yl)cyclohexa-1,3-diene?
The InChIKey is HQULNTQAVOXUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-4-8-11(2)12(3)13-9-6-5-7-10-13/h5-7,9,11-13H,4,8,10H2,1-3H3.
What are the key properties of 5-(3-methylhexan-2-yl)cyclohexa-1,3-diene?
5-(3-methylhexan-2-yl)cyclohexa-1,3-diene has a molecular weight of 178.32 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylhexan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 91301373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).