methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate

C14H22O2 — CID 153475100

IUPACmethyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate
SMILESCC/C=C/C1CCC(/C=C/CC(=O)OC)C1
InChIInChI=1S/C14H22O2/c1-3-4-6-12-9-10-13(11-12)7-5-8-14(15)16-2/h4-7,12-13H,3,8-11H2,1-2H3/b6-4+,7-5+
InChIKeyMPWKJAIPNBAVEM-YDFGWWAZSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds5

About methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate

methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate (PubChem CID 153475100) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate
PubChem CID153475100
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate
SMILESCC/C=C/C1CCC(/C=C/CC(=O)OC)C1
InChIInChI=1S/C14H22O2/c1-3-4-6-12-9-10-13(11-12)7-5-8-14(15)16-2/h4-7,12-13H,3,8-11H2,1-2H3/b6-4+,7-5+
InChIKeyMPWKJAIPNBAVEM-YDFGWWAZSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-(thian-4-yl)but-3-enoate
CID 117267379
methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate
CID 117267386
methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate
CID 101139160
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
1-[(E)-but-1-enyl]-4-methoxycyclohexane
CID 149274595
methyl (Z)-4-(oxan-2-yl)but-3-enoate
CID 117267638
4-[(E)-but-1-enyl]cyclohexan-1-ol
CID 19739340
methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
CID 57038707
methyl (Z)-5-methylhex-3-enoate
CID 117268010
2-cyclopropylethyl hex-3-enoate
CID 67151330
1-[(E)-but-1-enyl]-4-methylcyclohexane
CID 21137229
methyl (E)-6-oxohept-3-enoate
CID 58421988

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate?
The IUPAC name of methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate (CID 153475100) is methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate is CC/C=C/C1CCC(/C=C/CC(=O)OC)C1.
What is the InChIKey of methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate?
The InChIKey is MPWKJAIPNBAVEM-YDFGWWAZSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-6-12-9-10-13(11-12)7-5-8-14(15)16-2/h4-7,12-13H,3,8-11H2,1-2H3/b6-4+,7-5+.
What are the key properties of methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate?
methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate is sourced from PubChem (CID 153475100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).