heptan-3-ylbenzene;methane

C21H52 — CID 159006232

IUPACheptan-3-ylbenzene;methane
SMILESC.C.C.C.C.C.C.C.CCCCC(CC)c1ccccc1
InChIInChI=1S/C13H20.8CH4/c1-3-5-9-12(4-2)13-10-7-6-8-11-13;;;;;;;;/h6-8,10-12H,3-5,9H2,1-2H3;8*1H4
InChIKeyJRYLCGMHJYEYFH-UHFFFAOYSA-N
MW304.65 g/mol
LogP9.46
Rot. Bonds5

About heptan-3-ylbenzene;methane

heptan-3-ylbenzene;methane (PubChem CID 159006232) has the molecular formula C21H52 and a molecular weight of 304.65 g/mol. Its IUPAC name is heptan-3-ylbenzene;methane.

Molecular Properties

Compound Nameheptan-3-ylbenzene;methane
PubChem CID159006232
Molecular FormulaC21H52
Molecular Weight304.65 g/mol
Exact Mass304.41
IUPAC Nameheptan-3-ylbenzene;methane
SMILESC.C.C.C.C.C.C.C.CCCCC(CC)c1ccccc1
InChIInChI=1S/C13H20.8CH4/c1-3-5-9-12(4-2)13-10-7-6-8-11-13;;;;;;;;/h6-8,10-12H,3-5,9H2,1-2H3;8*1H4
InChIKeyJRYLCGMHJYEYFH-UHFFFAOYSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.65
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

octan-3-ylbenzene
CID 519547
10-phenyltetradecan-5-ylbenzene
CID 22891787
(1-pentyl-3-phenylheptyl)benzene
CID 154153436
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
1-heptan-3-yl-4-propan-2-ylbenzene
CID 58413560
ethane;(1-ethyl-5-phenylhexyl)benzene
CID 154659485
(1-ethyl-9-phenyldecyl)benzene
CID 154659486
5-phenylheptanal
CID 22053894
3-phenylheptanal
CID 10954355
[(2S)-2-phenylhexyl]hydrazine
CID 124537728
oct-1-en-4-ylbenzene
CID 22247233

Frequently Asked Questions

What is the IUPAC name of heptan-3-ylbenzene;methane?
The IUPAC name of heptan-3-ylbenzene;methane (CID 159006232) is heptan-3-ylbenzene;methane.
What is the SMILES notation for heptan-3-ylbenzene;methane?
The canonical SMILES for heptan-3-ylbenzene;methane is C.C.C.C.C.C.C.C.CCCCC(CC)c1ccccc1.
What is the InChIKey of heptan-3-ylbenzene;methane?
The InChIKey is JRYLCGMHJYEYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.8CH4/c1-3-5-9-12(4-2)13-10-7-6-8-11-13;;;;;;;;/h6-8,10-12H,3-5,9H2,1-2H3;8*1H4.
What are the key properties of heptan-3-ylbenzene;methane?
heptan-3-ylbenzene;methane has a molecular weight of 304.65 g/mol, XLogP of 9.46, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-ylbenzene;methane is sourced from PubChem (CID 159006232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).