methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate

C17H26O4 — CID 57147431

IUPACmethyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate
SMILESCCCCCCC(=O)C=CC1CCC(OC)=C1C(=O)OC
InChIInChI=1S/C17H26O4/c1-4-5-6-7-8-14(18)11-9-13-10-12-15(20-2)16(13)17(19)21-3/h9,11,13H,4-8,10,12H2,1-3H3
InChIKeyWICZHHIBONVSEF-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.57
Rot. Bonds9

About methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate

methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate (PubChem CID 57147431) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate
PubChem CID57147431
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate
SMILESCCCCCCC(=O)C=CC1CCC(OC)=C1C(=O)OC
InChIInChI=1S/C17H26O4/c1-4-5-6-7-8-14(18)11-9-13-10-12-15(20-2)16(13)17(19)21-3/h9,11,13H,4-8,10,12H2,1-3H3
InChIKeyWICZHHIBONVSEF-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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CID 11075054
(-)-Juvabione
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CID 557966
dimethyl (3aR,7R,8aS)-7-isopropyl-6-oxo-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
CID 10447866
Gersemolide
CID 12000066
Sarcostolide G
CID 24970509
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CID 442381
(2S)-2-(6-methyl-7-oxooctyl)-2H-furan-5-one
CID 10799173
methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 44419534
methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate
CID 137656015
methyl (7E)-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
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CID 10923485

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate?
The IUPAC name of methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate (CID 57147431) is methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate is CCCCCCC(=O)C=CC1CCC(OC)=C1C(=O)OC.
What is the InChIKey of methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate?
The InChIKey is WICZHHIBONVSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-5-6-7-8-14(18)11-9-13-10-12-15(20-2)16(13)17(19)21-3/h9,11,13H,4-8,10,12H2,1-3H3.
What are the key properties of methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate?
methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 57147431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).