7-(furan-2-yl)hept-2-ynal

C11H12O2 — CID 102105207

IUPAC7-(furan-2-yl)hept-2-ynal
SMILESO=CC#CCCCCc1ccco1
InChIInChI=1S/C11H12O2/c12-9-5-3-1-2-4-7-11-8-6-10-13-11/h6,8-10H,1-2,4,7H2
InChIKeyPLCQLEWIIZSOBN-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.19
Rot. Bonds4

About 7-(furan-2-yl)hept-2-ynal

7-(furan-2-yl)hept-2-ynal (PubChem CID 102105207) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 7-(furan-2-yl)hept-2-ynal.

Molecular Properties

Compound Name7-(furan-2-yl)hept-2-ynal
PubChem CID102105207
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name7-(furan-2-yl)hept-2-ynal
SMILESO=CC#CCCCCc1ccco1
InChIInChI=1S/C11H12O2/c12-9-5-3-1-2-4-7-11-8-6-10-13-11/h6,8-10H,1-2,4,7H2
InChIKeyPLCQLEWIIZSOBN-UHFFFAOYSA-N
XLogP2.19
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(furan-2-yl)butanal
CID 14455558
2-non-4-ynylfuran
CID 102274443
5-(furan-2-yl)pentyl formate
CID 87851919
6-(furan-2-yl)hexyl formate
CID 87852506
N-[3-(furan-2-yl)propyl]formamide
CID 87322197
11-(furan-2-yl)undecan-1-ol
CID 139763920
3-(furan-2-yl)propane-1-thiol
CID 12549643
2-(3-chloropropyl)furan
CID 12549641
3-(furan-2-yl)-N-methylpropan-1-amine
CID 2772204
2-[(6Z,9Z)-heptadeca-6,9-dienyl]furan
CID 67684448
2-[4-(furan-2-yl)butyl]cyclopent-2-en-1-one
CID 15782202
2-but-3-enylfuran
CID 11977163

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)hept-2-ynal?
The IUPAC name of 7-(furan-2-yl)hept-2-ynal (CID 102105207) is 7-(furan-2-yl)hept-2-ynal.
What is the SMILES notation for 7-(furan-2-yl)hept-2-ynal?
The canonical SMILES for 7-(furan-2-yl)hept-2-ynal is O=CC#CCCCCc1ccco1.
What is the InChIKey of 7-(furan-2-yl)hept-2-ynal?
The InChIKey is PLCQLEWIIZSOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-9-5-3-1-2-4-7-11-8-6-10-13-11/h6,8-10H,1-2,4,7H2.
What are the key properties of 7-(furan-2-yl)hept-2-ynal?
7-(furan-2-yl)hept-2-ynal has a molecular weight of 176.22 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)hept-2-ynal is sourced from PubChem (CID 102105207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).