2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one

C13H22O2 — CID 71408491

IUPAC2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C(C)(CCCOC)CC1(C)C
InChIInChI=1S/C13H22O2/c1-10-11(14)13(4,7-6-8-15-5)9-12(10,2)3/h1,6-9H2,2-5H3
InChIKeyDTASAOHZWACVGP-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.97
Rot. Bonds4

About 2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one

2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one (PubChem CID 71408491) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one
PubChem CID71408491
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C(C)(CCCOC)CC1(C)C
InChIInChI=1S/C13H22O2/c1-10-11(14)13(4,7-6-8-15-5)9-12(10,2)3/h1,6-9H2,2-5H3
InChIKeyDTASAOHZWACVGP-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one?
The IUPAC name of 2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one (CID 71408491) is 2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one.
What is the SMILES notation for 2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one?
The canonical SMILES for 2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one is C=C1C(=O)C(C)(CCCOC)CC1(C)C.
What is the InChIKey of 2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one?
The InChIKey is DTASAOHZWACVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-11(14)13(4,7-6-8-15-5)9-12(10,2)3/h1,6-9H2,2-5H3.
What are the key properties of 2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one?
2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-2,4,4-trimethyl-5-methylidenecyclopentan-1-one is sourced from PubChem (CID 71408491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).