1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one

C19H32O2 — CID 67419120

IUPAC1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one
SMILESCCCCCCCCCC(=O)COCC1C(C)=CC=C1C
InChIInChI=1S/C19H32O2/c1-4-5-6-7-8-9-10-11-18(20)14-21-15-19-16(2)12-13-17(19)3/h12-13,19H,4-11,14-15H2,1-3H3
InChIKeyKSINERJQLNZYHD-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.24
Rot. Bonds12

About 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one

1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one (PubChem CID 67419120) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one.

Molecular Properties

Compound Name1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one
PubChem CID67419120
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one
SMILESCCCCCCCCCC(=O)COCC1C(C)=CC=C1C
InChIInChI=1S/C19H32O2/c1-4-5-6-7-8-9-10-11-18(20)14-21-15-19-16(2)12-13-17(19)3/h12-13,19H,4-11,14-15H2,1-3H3
InChIKeyKSINERJQLNZYHD-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
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 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one?
The IUPAC name of 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one (CID 67419120) is 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one.
What is the SMILES notation for 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one?
The canonical SMILES for 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one is CCCCCCCCCC(=O)COCC1C(C)=CC=C1C.
What is the InChIKey of 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one?
The InChIKey is KSINERJQLNZYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-4-5-6-7-8-9-10-11-18(20)14-21-15-19-16(2)12-13-17(19)3/h12-13,19H,4-11,14-15H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one?
1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one has a molecular weight of 292.46 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylcyclopenta-2,4-dien-1-yl)methoxy]undecan-2-one is sourced from PubChem (CID 67419120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).