(2E)-2-(furan-2-ylmethylidene)heptanal

C12H16O2 — CID 6022918

IUPAC(2E)-2-(furan-2-ylmethylidene)heptanal
SMILESCCCCC/C(C=O)=C\c1ccco1
InChIInChI=1S/C12H16O2/c1-2-3-4-6-11(10-13)9-12-7-5-8-14-12/h5,7-10H,2-4,6H2,1H3/b11-9+
InChIKeyVYGHECBPCQNYIS-PKNBQFBNSA-N
MW192.26 g/mol
LogP3.44
Rot. Bonds6

About (2E)-2-(furan-2-ylmethylidene)heptanal

(2E)-2-(furan-2-ylmethylidene)heptanal (PubChem CID 6022918) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (2E)-2-(furan-2-ylmethylidene)heptanal.

Molecular Properties

Compound Name(2E)-2-(furan-2-ylmethylidene)heptanal
PubChem CID6022918
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(2E)-2-(furan-2-ylmethylidene)heptanal
SMILESCCCCC/C(C=O)=C\c1ccco1
InChIInChI=1S/C12H16O2/c1-2-3-4-6-11(10-13)9-12-7-5-8-14-12/h5,7-10H,2-4,6H2,1H3/b11-9+
InChIKeyVYGHECBPCQNYIS-PKNBQFBNSA-N
XLogP3.44
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.44
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(furan-2-ylmethylidene)heptanal?
The IUPAC name of (2E)-2-(furan-2-ylmethylidene)heptanal (CID 6022918) is (2E)-2-(furan-2-ylmethylidene)heptanal.
What is the SMILES notation for (2E)-2-(furan-2-ylmethylidene)heptanal?
The canonical SMILES for (2E)-2-(furan-2-ylmethylidene)heptanal is CCCCC/C(C=O)=C\c1ccco1.
What is the InChIKey of (2E)-2-(furan-2-ylmethylidene)heptanal?
The InChIKey is VYGHECBPCQNYIS-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-3-4-6-11(10-13)9-12-7-5-8-14-12/h5,7-10H,2-4,6H2,1H3/b11-9+.
What are the key properties of (2E)-2-(furan-2-ylmethylidene)heptanal?
(2E)-2-(furan-2-ylmethylidene)heptanal has a molecular weight of 192.26 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(furan-2-ylmethylidene)heptanal is sourced from PubChem (CID 6022918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).