3,3-dimethylheptane

C9H20 — CID 520991

IUPAC3,3-dimethylheptane
SMILESCCCCC(C)(C)CC
InChIInChI=1S/C9H20/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3
InChIKeyBVAKDOXCVSMKHE-UHFFFAOYSA-N
MW128.26 g/mol
LogP3.61
Rot. Bonds4

About 3,3-dimethylheptane

3,3-dimethylheptane (PubChem CID 520991) has the molecular formula C9H20 and a molecular weight of 128.26 g/mol. Its IUPAC name is 3,3-dimethylheptane.

Molecular Properties

Compound Name3,3-dimethylheptane
PubChem CID520991
Molecular FormulaC9H20
Molecular Weight128.26 g/mol
Exact Mass128.16
IUPAC Name3,3-dimethylheptane
SMILESCCCCC(C)(C)CC
InChIInChI=1S/C9H20/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3
InChIKeyBVAKDOXCVSMKHE-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.26
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylheptane?
The IUPAC name of 3,3-dimethylheptane (CID 520991) is 3,3-dimethylheptane.
What is the SMILES notation for 3,3-dimethylheptane?
The canonical SMILES for 3,3-dimethylheptane is CCCCC(C)(C)CC.
What is the InChIKey of 3,3-dimethylheptane?
The InChIKey is BVAKDOXCVSMKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3.
What are the key properties of 3,3-dimethylheptane?
3,3-dimethylheptane has a molecular weight of 128.26 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylheptane is sourced from PubChem (CID 520991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).