3-ethyl-4-ethynyl-2-methylheptane

C12H22 — CID 123925941

IUPAC3-ethyl-4-ethynyl-2-methylheptane
SMILESC#CC(CCC)C(CC)C(C)C
InChIInChI=1S/C12H22/c1-6-9-11(7-2)12(8-3)10(4)5/h2,10-12H,6,8-9H2,1,3-5H3
InChIKeyDRTVSOJPHBWGLA-UHFFFAOYSA-N
MW166.31 g/mol
LogP3.72
Rot. Bonds5

About 3-ethyl-4-ethynyl-2-methylheptane

3-ethyl-4-ethynyl-2-methylheptane (PubChem CID 123925941) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 3-ethyl-4-ethynyl-2-methylheptane.

Molecular Properties

Compound Name3-ethyl-4-ethynyl-2-methylheptane
PubChem CID123925941
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name3-ethyl-4-ethynyl-2-methylheptane
SMILESC#CC(CCC)C(CC)C(C)C
InChIInChI=1S/C12H22/c1-6-9-11(7-2)12(8-3)10(4)5/h2,10-12H,6,8-9H2,1,3-5H3
InChIKeyDRTVSOJPHBWGLA-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-methylpent-1-yne
CID 15093812
3-ethyl-2,4-dimethylpentane;methane;2-methylpentane
CID 158735959
3-ethyl-2-methylheptan-4-ol
CID 23384905
(4S)-3-ethyl-2-methylheptan-4-ol
CID 59039449
3-ethyl-2-propylpent-4-yn-1-amine
CID 123309537
ethane;2-methylpentane;prop-1-yne
CID 143374502
(4S)-3-methyl-4-propan-2-ylheptane
CID 59076556
methane;(3S,4R)-3-methyl-4-propan-2-ylheptane
CID 159506310
methane;2-methylpentane;propane
CID 161026516
(3S)-4-propan-2-ylheptan-3-ol
CID 59039542
2-methylpentane
CID 7892
5-ethyl-2,3,4,6-tetramethylnonane
CID 90811278

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-ethynyl-2-methylheptane?
The IUPAC name of 3-ethyl-4-ethynyl-2-methylheptane (CID 123925941) is 3-ethyl-4-ethynyl-2-methylheptane.
What is the SMILES notation for 3-ethyl-4-ethynyl-2-methylheptane?
The canonical SMILES for 3-ethyl-4-ethynyl-2-methylheptane is C#CC(CCC)C(CC)C(C)C.
What is the InChIKey of 3-ethyl-4-ethynyl-2-methylheptane?
The InChIKey is DRTVSOJPHBWGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-6-9-11(7-2)12(8-3)10(4)5/h2,10-12H,6,8-9H2,1,3-5H3.
What are the key properties of 3-ethyl-4-ethynyl-2-methylheptane?
3-ethyl-4-ethynyl-2-methylheptane has a molecular weight of 166.31 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-ethynyl-2-methylheptane is sourced from PubChem (CID 123925941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).