5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate

C16H26O2 — CID 102201167

IUPAC5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate
SMILESC=CCC(CC#CCOC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C16H26O2/c1-7-10-14(13(2)3)11-8-9-12-18-15(17)16(4,5)6/h7,13-14H,1,10-12H2,2-6H3
InChIKeyFQPFFEIEMRWHQC-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.82
Rot. Bonds5

About 5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate

5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate (PubChem CID 102201167) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate
PubChem CID102201167
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate
SMILESC=CCC(CC#CCOC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C16H26O2/c1-7-10-14(13(2)3)11-8-9-12-18-15(17)16(4,5)6/h7,13-14H,1,10-12H2,2-6H3
InChIKeyFQPFFEIEMRWHQC-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl alpha-allylisovalerate
CID 13246109
Ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
CID 13426812
Ethyl 2-tert-butylpent-4-enoate
CID 14718697
Diethyl 2-hex-3-yn-2-yl-2-prop-2-enylpropanedioate
CID 12868859
ethyl (2S)-2-propan-2-ylpent-4-enoate
CID 60153109
6-Propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate
CID 102201171
Ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate
CID 134988265
ethyl (6R)-7-methyl-6-propan-2-yloct-7-en-2-ynoate
CID 138979910
Oct-7-en-2-ynyl 2,2-dimethylpropanoate
CID 139260751
[(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate
CID 139260755
(7-Methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate
CID 139260758
5-Prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate
CID 139260762

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate (CID 102201167) is 5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate is C=CCC(CC#CCOC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of 5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is FQPFFEIEMRWHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-7-10-14(13(2)3)11-8-9-12-18-15(17)16(4,5)6/h7,13-14H,1,10-12H2,2-6H3.
What are the key properties of 5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate?
5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 250.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102201167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).