2-methylidene-3-pentoxybutanal

C10H18O2 — CID 174843639

IUPAC2-methylidene-3-pentoxybutanal
SMILESC=C(C=O)C(C)OCCCCC
InChIInChI=1S/C10H18O2/c1-4-5-6-7-12-10(3)9(2)8-11/h8,10H,2,4-7H2,1,3H3
InChIKeyJKFHREZXMKSXAP-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds7

About 2-methylidene-3-pentoxybutanal

2-methylidene-3-pentoxybutanal (PubChem CID 174843639) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-methylidene-3-pentoxybutanal.

Molecular Properties

Compound Name2-methylidene-3-pentoxybutanal
PubChem CID174843639
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-methylidene-3-pentoxybutanal
SMILESC=C(C=O)C(C)OCCCCC
InChIInChI=1S/C10H18O2/c1-4-5-6-7-12-10(3)9(2)8-11/h8,10H,2,4-7H2,1,3H3
InChIKeyJKFHREZXMKSXAP-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.34
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 2-methylidene-3-pentoxybutanal?
The IUPAC name of 2-methylidene-3-pentoxybutanal (CID 174843639) is 2-methylidene-3-pentoxybutanal.
What is the SMILES notation for 2-methylidene-3-pentoxybutanal?
The canonical SMILES for 2-methylidene-3-pentoxybutanal is C=C(C=O)C(C)OCCCCC.
What is the InChIKey of 2-methylidene-3-pentoxybutanal?
The InChIKey is JKFHREZXMKSXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-6-7-12-10(3)9(2)8-11/h8,10H,2,4-7H2,1,3H3.
What are the key properties of 2-methylidene-3-pentoxybutanal?
2-methylidene-3-pentoxybutanal has a molecular weight of 170.25 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-pentoxybutanal is sourced from PubChem (CID 174843639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).