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

C21H37IO2 — CID 154143928

IUPACmethyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate
SMILESCCCCCCC=C[C@H]1CCC[C@@H]1CCCCCC(I)C(=O)OC
InChIInChI=1S/C21H37IO2/c1-3-4-5-6-7-9-13-18-15-12-16-19(18)14-10-8-11-17-20(22)21(23)24-2/h9,13,18-20H,3-8,10-12,14-17H2,1-2H3/t18-,19-,20?/m0/s1
InChIKeyXKQYAQZZPIPWHT-NFBCFJMWSA-N
MW448.43 g/mol
LogP6.86
Rot. Bonds13

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

methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate (PubChem CID 154143928) has the molecular formula C21H37IO2 and a molecular weight of 448.43 g/mol. Its IUPAC name is methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate
PubChem CID154143928
Molecular FormulaC21H37IO2
Molecular Weight448.43 g/mol
Exact Mass448.18
IUPAC Namemethyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate
SMILESCCCCCCC=C[C@H]1CCC[C@@H]1CCCCCC(I)C(=O)OC
InChIInChI=1S/C21H37IO2/c1-3-4-5-6-7-9-13-18-15-12-16-19(18)14-10-8-11-17-20(22)21(23)24-2/h9,13,18-20H,3-8,10-12,14-17H2,1-2H3/t18-,19-,20?/m0/s1
InChIKeyXKQYAQZZPIPWHT-NFBCFJMWSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
8-[(1S,2S)-2-oct-1-enylcyclopentyl]-2-prop-2-enoxyoctanal
CID 88769464
7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptane-1,1,1-triol
CID 22806593
2-[4-[(1R,2S)-2-non-1-enylcyclopentyl]butylsulfanyl]acetic acid
CID 57306372
2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid
CID 57231144
5-hydroxy-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 154418264
methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
CID 70519486

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate?
The IUPAC name of methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate (CID 154143928) is methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate?
The canonical SMILES for methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate is CCCCCCC=C[C@H]1CCC[C@@H]1CCCCCC(I)C(=O)OC.
What is the InChIKey of methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate?
The InChIKey is XKQYAQZZPIPWHT-NFBCFJMWSA-N. The full InChI is InChI=1S/C21H37IO2/c1-3-4-5-6-7-9-13-18-15-12-16-19(18)14-10-8-11-17-20(22)21(23)24-2/h9,13,18-20H,3-8,10-12,14-17H2,1-2H3/t18-,19-,20?/m0/s1.
What are the key properties of methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate?
methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate has a molecular weight of 448.43 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate is sourced from PubChem (CID 154143928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).