methyl 2,2-dipropylhex-4-ynoate

C13H22O2 — CID 57142462

IUPACmethyl 2,2-dipropylhex-4-ynoate
SMILESCC#CCC(CCC)(CCC)C(=O)OC
InChIInChI=1S/C13H22O2/c1-5-8-11-13(9-6-2,10-7-3)12(14)15-4/h6-7,9-11H2,1-4H3
InChIKeyYUQALJNMTPYAJZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.16
Rot. Bonds6

About methyl 2,2-dipropylhex-4-ynoate

methyl 2,2-dipropylhex-4-ynoate (PubChem CID 57142462) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl 2,2-dipropylhex-4-ynoate.

Molecular Properties

Compound Namemethyl 2,2-dipropylhex-4-ynoate
PubChem CID57142462
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl 2,2-dipropylhex-4-ynoate
SMILESCC#CCC(CCC)(CCC)C(=O)OC
InChIInChI=1S/C13H22O2/c1-5-8-11-13(9-6-2,10-7-3)12(14)15-4/h6-7,9-11H2,1-4H3
InChIKeyYUQALJNMTPYAJZ-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dipropylhex-4-ynoate?
The IUPAC name of methyl 2,2-dipropylhex-4-ynoate (CID 57142462) is methyl 2,2-dipropylhex-4-ynoate.
What is the SMILES notation for methyl 2,2-dipropylhex-4-ynoate?
The canonical SMILES for methyl 2,2-dipropylhex-4-ynoate is CC#CCC(CCC)(CCC)C(=O)OC.
What is the InChIKey of methyl 2,2-dipropylhex-4-ynoate?
The InChIKey is YUQALJNMTPYAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-8-11-13(9-6-2,10-7-3)12(14)15-4/h6-7,9-11H2,1-4H3.
What are the key properties of methyl 2,2-dipropylhex-4-ynoate?
methyl 2,2-dipropylhex-4-ynoate has a molecular weight of 210.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dipropylhex-4-ynoate is sourced from PubChem (CID 57142462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).