3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane

C28H66 — CID 163391966

IUPAC3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane
SMILESC=CC(C)CC(C)CC.CC.CC.CC.CCCC(C)C.CCCCCCC
InChIInChI=1S/C9H18.C7H16.C6H14.3C2H6/c1-5-8(3)7-9(4)6-2;1-3-5-7-6-4-2;1-4-5-6(2)3;3*1-2/h5,8-9H,1,6-7H2,2-4H3;3-7H2,1-2H3;6H,4-5H2,1-3H3;3*1-2H3
InChIKeyHZLRDJQFCUKIEG-UHFFFAOYSA-N
MW402.84 g/mol
LogP11.74
Rot. Bonds10

About 3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane

3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane (PubChem CID 163391966) has the molecular formula C28H66 and a molecular weight of 402.84 g/mol. Its IUPAC name is 3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane.

Molecular Properties

Compound Name3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane
PubChem CID163391966
Molecular FormulaC28H66
Molecular Weight402.84 g/mol
Exact Mass402.52
IUPAC Name3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane
SMILESC=CC(C)CC(C)CC.CC.CC.CC.CCCC(C)C.CCCCCCC
InChIInChI=1S/C9H18.C7H16.C6H14.3C2H6/c1-5-8(3)7-9(4)6-2;1-3-5-7-6-4-2;1-4-5-6(2)3;3*1-2/h5,8-9H,1,6-7H2,2-4H3;3-7H2,1-2H3;6H,4-5H2,1-3H3;3*1-2H3
InChIKeyHZLRDJQFCUKIEG-UHFFFAOYSA-N
XLogP11.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.84
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

hexane;2-methylpentane
CID 19835603
3-methylheptane;2-methylpentane
CID 165405793
3,5,8-trimethylnon-1-ene
CID 123935828
2,4-dimethylhexane;hexane
CID 174686373
3-methylbut-1-ene;2-methylheptane
CID 157223055
3,5-dimethylpentacosane
CID 86177199
ethane;2-methylpentane;pentane;propane
CID 142044971
2-methyldecane;3-methylheptane;3-methylundecane
CID 91314766
3,6,8-trimethyldodec-1-ene
CID 123174555
(3R,5S)-3-methyldec-1-en-5-ol
CID 135060658
ethane;2-methylpentane
CID 143713716
2-methylhexane;3-methylhexane
CID 123646192

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane?
The IUPAC name of 3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane (CID 163391966) is 3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane.
What is the SMILES notation for 3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane?
The canonical SMILES for 3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane is C=CC(C)CC(C)CC.CC.CC.CC.CCCC(C)C.CCCCCCC.
What is the InChIKey of 3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane?
The InChIKey is HZLRDJQFCUKIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C7H16.C6H14.3C2H6/c1-5-8(3)7-9(4)6-2;1-3-5-7-6-4-2;1-4-5-6(2)3;3*1-2/h5,8-9H,1,6-7H2,2-4H3;3-7H2,1-2H3;6H,4-5H2,1-3H3;3*1-2H3.
What are the key properties of 3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane?
3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane has a molecular weight of 402.84 g/mol, XLogP of 11.74, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylhept-1-ene;ethane;heptane;2-methylpentane is sourced from PubChem (CID 163391966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).