ethane;2,4,5-trimethylheptane

C12H28 — CID 142268679

IUPACethane;2,4,5-trimethylheptane
SMILESCC.CCC(C)C(C)CC(C)C
InChIInChI=1S/C10H22.C2H6/c1-6-9(4)10(5)7-8(2)3;1-2/h8-10H,6-7H2,1-5H3;1-2H3
InChIKeyHKOSZQQHZCFPQA-UHFFFAOYSA-N
MW172.36 g/mol
LogP4.74
Rot. Bonds4

About ethane;2,4,5-trimethylheptane

ethane;2,4,5-trimethylheptane (PubChem CID 142268679) has the molecular formula C12H28 and a molecular weight of 172.36 g/mol. Its IUPAC name is ethane;2,4,5-trimethylheptane.

Molecular Properties

Compound Nameethane;2,4,5-trimethylheptane
PubChem CID142268679
Molecular FormulaC12H28
Molecular Weight172.36 g/mol
Exact Mass172.22
IUPAC Nameethane;2,4,5-trimethylheptane
SMILESCC.CCC(C)C(C)CC(C)C
InChIInChI=1S/C10H22.C2H6/c1-6-9(4)10(5)7-8(2)3;1-2/h8-10H,6-7H2,1-5H3;1-2H3
InChIKeyHKOSZQQHZCFPQA-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.36
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze ethane;2,4,5-trimethylheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alumane;2,4,5-trimethylheptane
CID 174508217
5,6,8-trimethylnonane-3-thiol
CID 166732806
(3R,4R)-3,4-dimethylhexane;methane
CID 159261482
2,3-dimethylbutane;2,3-dimethylpentane;2,4-dimethylpentane
CID 159853039
CID 91437014
CID 91437014
2,4,6,7-tetramethylnonan-5-ol
CID 156689826
1-chloro-2,3,5-trimethylhexane
CID 130519679
(4S)-2,5-dimethylheptan-4-amine
CID 145304890
11-ethyl-2,4,5-trimethyltridecane
CID 91241452
(4S)-3,4-dimethylhexane;methyliodanuidylmethane
CID 168990410
3,5,6-trimethyloct-1-ene
CID 90839581
2,3,5-trimethylhexane-1-thiol
CID 56980634

Frequently Asked Questions

What is the IUPAC name of ethane;2,4,5-trimethylheptane?
The IUPAC name of ethane;2,4,5-trimethylheptane (CID 142268679) is ethane;2,4,5-trimethylheptane.
What is the SMILES notation for ethane;2,4,5-trimethylheptane?
The canonical SMILES for ethane;2,4,5-trimethylheptane is CC.CCC(C)C(C)CC(C)C.
What is the InChIKey of ethane;2,4,5-trimethylheptane?
The InChIKey is HKOSZQQHZCFPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.C2H6/c1-6-9(4)10(5)7-8(2)3;1-2/h8-10H,6-7H2,1-5H3;1-2H3.
What are the key properties of ethane;2,4,5-trimethylheptane?
ethane;2,4,5-trimethylheptane has a molecular weight of 172.36 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,4,5-trimethylheptane is sourced from PubChem (CID 142268679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).