methyl 2,2-dipropylhept-5-ynoate

C14H24O2 — CID 57122422

IUPACmethyl 2,2-dipropylhept-5-ynoate
SMILESCC#CCCC(CCC)(CCC)C(=O)OC
InChIInChI=1S/C14H24O2/c1-5-8-9-12-14(10-6-2,11-7-3)13(15)16-4/h6-7,9-12H2,1-4H3
InChIKeyHQVCDKQMYUWNMD-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.55
Rot. Bonds7

About methyl 2,2-dipropylhept-5-ynoate

methyl 2,2-dipropylhept-5-ynoate (PubChem CID 57122422) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is methyl 2,2-dipropylhept-5-ynoate.

Molecular Properties

Compound Namemethyl 2,2-dipropylhept-5-ynoate
PubChem CID57122422
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namemethyl 2,2-dipropylhept-5-ynoate
SMILESCC#CCCC(CCC)(CCC)C(=O)OC
InChIInChI=1S/C14H24O2/c1-5-8-9-12-14(10-6-2,11-7-3)13(15)16-4/h6-7,9-12H2,1-4H3
InChIKeyHQVCDKQMYUWNMD-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dipropylhex-4-ynoate
CID 57142462
λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
methyl 2-[(dimethylamino)methyl]-2-propylpentanoate
CID 10846364
methyl (2S)-2-ethyl-2-propylpent-4-enoate
CID 642266
methyl 2-hydroxy-2-methyl-3-(pent-3-ynylamino)propanoate
CID 116643935
methyl 2-butyl-2-(hydroxymethyl)hexanoate
CID 175319412
2-ethoxycarbonyl-2-propylhex-4-ynoic acid
CID 103974202
azane;propyl 2,2-dipropylpentanoate
CID 87112478
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
methyl 2-amino-2-ethylpentanoate
CID 88885307
methyl 2-(ethylamino)-2-propylpentanoate
CID 60787868
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dipropylhept-5-ynoate?
The IUPAC name of methyl 2,2-dipropylhept-5-ynoate (CID 57122422) is methyl 2,2-dipropylhept-5-ynoate.
What is the SMILES notation for methyl 2,2-dipropylhept-5-ynoate?
The canonical SMILES for methyl 2,2-dipropylhept-5-ynoate is CC#CCCC(CCC)(CCC)C(=O)OC.
What is the InChIKey of methyl 2,2-dipropylhept-5-ynoate?
The InChIKey is HQVCDKQMYUWNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-8-9-12-14(10-6-2,11-7-3)13(15)16-4/h6-7,9-12H2,1-4H3.
What are the key properties of methyl 2,2-dipropylhept-5-ynoate?
methyl 2,2-dipropylhept-5-ynoate has a molecular weight of 224.34 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dipropylhept-5-ynoate is sourced from PubChem (CID 57122422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).