3-methylpentane;propane;prop-1-yne

C12H26 — CID 142944213

IUPAC3-methylpentane;propane;prop-1-yne
SMILESC#CC.CCC.CCC(C)CC
InChIInChI=1S/C6H14.C3H8.C3H4/c1-4-6(3)5-2;2*1-3-2/h6H,4-5H2,1-3H3;3H2,1-2H3;1H,2H3
InChIKeyYHWPQVDOSWPXHU-UHFFFAOYSA-N
MW170.34 g/mol
LogP4.50
Rot. Bonds2

About 3-methylpentane;propane;prop-1-yne

3-methylpentane;propane;prop-1-yne (PubChem CID 142944213) has the molecular formula C12H26 and a molecular weight of 170.34 g/mol. Its IUPAC name is 3-methylpentane;propane;prop-1-yne.

Molecular Properties

Compound Name3-methylpentane;propane;prop-1-yne
PubChem CID142944213
Molecular FormulaC12H26
Molecular Weight170.34 g/mol
Exact Mass170.20
IUPAC Name3-methylpentane;propane;prop-1-yne
SMILESC#CC.CCC.CCC(C)CC
InChIInChI=1S/C6H14.C3H8.C3H4/c1-4-6(3)5-2;2*1-3-2/h6H,4-5H2,1-3H3;3H2,1-2H3;1H,2H3
InChIKeyYHWPQVDOSWPXHU-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-methylpentane;propane;prop-1-yne 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

3-Ethylpent-1-yne
CID 519834
1-Hexyne, 4-methyl
CID 529274
2-Methylnon-4-yne
CID 13707967
3-Methylnon-4-yne
CID 13707968
4-Ethynylhepta-1,6-diyne
CID 57051480
(4S)-4-Methyl-1-hexyne
CID 97115026
3-Methyldec-5-yne
CID 134995398
2-Heptyne, 5-methyl
CID 529278
6-Methyl-3-octyne
CID 534253
3,6-Diethyloct-4-yne
CID 13485084
3-Ethyl-5-methylhex-1-yne
CID 15093810
4-Methyl-3-propan-2-ylpent-1-yne
CID 15093817

Frequently Asked Questions

What is the IUPAC name of 3-methylpentane;propane;prop-1-yne?
The IUPAC name of 3-methylpentane;propane;prop-1-yne (CID 142944213) is 3-methylpentane;propane;prop-1-yne.
What is the SMILES notation for 3-methylpentane;propane;prop-1-yne?
The canonical SMILES for 3-methylpentane;propane;prop-1-yne is C#CC.CCC.CCC(C)CC.
What is the InChIKey of 3-methylpentane;propane;prop-1-yne?
The InChIKey is YHWPQVDOSWPXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C3H8.C3H4/c1-4-6(3)5-2;2*1-3-2/h6H,4-5H2,1-3H3;3H2,1-2H3;1H,2H3.
What are the key properties of 3-methylpentane;propane;prop-1-yne?
3-methylpentane;propane;prop-1-yne has a molecular weight of 170.34 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentane;propane;prop-1-yne is sourced from PubChem (CID 142944213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).