5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate

C19H30O2 — CID 139260762

IUPAC5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate
SMILESC=CCCCCC(CC#CCOC(=O)C(C)(C)C)CC=C
InChIInChI=1S/C19H30O2/c1-6-8-9-10-14-17(13-7-2)15-11-12-16-21-18(20)19(3,4)5/h6-7,17H,1-2,8-10,13-16H2,3-5H3
InChIKeyHTUQQDUNBGQILP-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.91
Rot. Bonds9

About 5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate

5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate (PubChem CID 139260762) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate
PubChem CID139260762
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate
SMILESC=CCCCCC(CC#CCOC(=O)C(C)(C)C)CC=C
InChIInChI=1S/C19H30O2/c1-6-8-9-10-14-17(13-7-2)15-11-12-16-21-18(20)19(3,4)5/h6-7,17H,1-2,8-10,13-16H2,3-5H3
InChIKeyHTUQQDUNBGQILP-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate (CID 139260762) is 5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate is C=CCCCCC(CC#CCOC(=O)C(C)(C)C)CC=C.
What is the InChIKey of 5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is HTUQQDUNBGQILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-8-9-10-14-17(13-7-2)15-11-12-16-21-18(20)19(3,4)5/h6-7,17H,1-2,8-10,13-16H2,3-5H3.
What are the key properties of 5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate?
5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 290.45 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enylundec-10-en-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 139260762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).