3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol

C11H16O2 — CID 118013151

IUPAC3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol
SMILESC=CC1=C(COCCCO)C=CC1
InChIInChI=1S/C11H16O2/c1-2-10-5-3-6-11(10)9-13-8-4-7-12/h2-3,6,12H,1,4-5,7-9H2
InChIKeyXAKFOHBVUWPKOG-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.83
Rot. Bonds6

About 3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol

3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol (PubChem CID 118013151) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol.

Molecular Properties

Compound Name3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol
PubChem CID118013151
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol
SMILESC=CC1=C(COCCCO)C=CC1
InChIInChI=1S/C11H16O2/c1-2-10-5-3-6-11(10)9-13-8-4-7-12/h2-3,6,12H,1,4-5,7-9H2
InChIKeyXAKFOHBVUWPKOG-UHFFFAOYSA-N
XLogP1.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol?
The IUPAC name of 3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol (CID 118013151) is 3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol.
What is the SMILES notation for 3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol?
The canonical SMILES for 3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol is C=CC1=C(COCCCO)C=CC1.
What is the InChIKey of 3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol?
The InChIKey is XAKFOHBVUWPKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-10-5-3-6-11(10)9-13-8-4-7-12/h2-3,6,12H,1,4-5,7-9H2.
What are the key properties of 3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol?
3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol has a molecular weight of 180.25 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethenylcyclopenta-1,4-dien-1-yl)methoxy]propan-1-ol is sourced from PubChem (CID 118013151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).