methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate

C17H30O2 — CID 57038707

IUPACmethyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
SMILESCCC=C[C@H]1CCC[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C17H30O2/c1-3-4-10-15-12-9-13-16(15)11-7-5-6-8-14-17(18)19-2/h4,10,15-16H,3,5-9,11-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyCONPDOIFIVGUHK-HOTGVXAUSA-N
MW266.42 g/mol
LogP4.88
Rot. Bonds9

About methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate

methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate (PubChem CID 57038707) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
PubChem CID57038707
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Namemethyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
SMILESCCC=C[C@H]1CCC[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C17H30O2/c1-3-4-10-15-12-9-13-16(15)11-7-5-6-8-14-17(18)19-2/h4,10,15-16H,3,5-9,11-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyCONPDOIFIVGUHK-HOTGVXAUSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181
5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid
CID 176900201
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate
CID 57160664
methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
CID 57051162
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate
CID 101083438
1-[(E)-but-1-enyl]-2-[4-(4-ethylcyclohexyl)butyl]cyclohexane
CID 173282196

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate (CID 57038707) is methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate is CCC=C[C@H]1CCC[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate?
The InChIKey is CONPDOIFIVGUHK-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H30O2/c1-3-4-10-15-12-9-13-16(15)11-7-5-6-8-14-17(18)19-2/h4,10,15-16H,3,5-9,11-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate?
methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate has a molecular weight of 266.42 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate is sourced from PubChem (CID 57038707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).