methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate

C16H22O4 — CID 118539845

IUPACmethyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)(OC1=CCCC1)OC1=CCCC1
InChIInChI=1S/C16H22O4/c1-12(15(17)18-3)16(2,19-13-8-4-5-9-13)20-14-10-6-7-11-14/h8,10H,1,4-7,9,11H2,2-3H3
InChIKeySIQKCIOJQFTJLE-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.60
Rot. Bonds6

About methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate

methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate (PubChem CID 118539845) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate
PubChem CID118539845
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)(OC1=CCCC1)OC1=CCCC1
InChIInChI=1S/C16H22O4/c1-12(15(17)18-3)16(2,19-13-8-4-5-9-13)20-14-10-6-7-11-14/h8,10H,1,4-7,9,11H2,2-3H3
InChIKeySIQKCIOJQFTJLE-UHFFFAOYSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
The IUPAC name of methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate (CID 118539845) is methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate.
What is the SMILES notation for methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
The canonical SMILES for methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate is C=C(C(=O)OC)C(C)(OC1=CCCC1)OC1=CCCC1.
What is the InChIKey of methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
The InChIKey is SIQKCIOJQFTJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-12(15(17)18-3)16(2,19-13-8-4-5-9-13)20-14-10-6-7-11-14/h8,10H,1,4-7,9,11H2,2-3H3.
What are the key properties of methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate has a molecular weight of 278.35 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-di(cyclopenten-1-yloxy)-2-methylidenebutanoate is sourced from PubChem (CID 118539845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).